                      :-) GROMACS - gmx mdrun, 2020.4 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf      Artem Zhmurov   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2020.4
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /home/romi/Desktop/incomplete-simulation-1/4u6v-310k
Process ID:   21553
Command line:
  gmx mdrun -deffnm md_1_20 -cpi md_0_10.cpt -noappend -v

GROMACS version:    2020.4
Verified release checksum is 79c2857291b034542c26e90512b92fd4b184a1c9d6fa59c55f2e24ccf14e7281
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        CUDA
SIMD instructions:  AVX2_256
FFT library:        fftw-3.3.8-sse2-avx-avx2-avx2_128
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2022 NVIDIA Corporation;Built on Thu_Feb_10_18:23:41_PST_2022;Cuda compilation tools, release 11.6, V11.6.112;Build cuda_11.6.r11.6/compiler.30978841_0
CUDA compiler flags:-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-Wno-deprecated-gpu-targets;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_50,code=compute_50;-gencode;arch=compute_52,code=compute_52;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-gencode;arch=compute_70,code=compute_70;-gencode;arch=compute_75,code=compute_75;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA driver:        11.60
CUDA runtime:       11.60


Running on 1 node with total 20 cores, 20 logical cores, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Only logical processor count
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA NVIDIA GeForce RTX 3070 Ti, compute cap.: 8.6, ECC:  no, stat: compatible


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.4054979
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50050000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -1864390733
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 108
   fourier-ny                     = 108
   fourier-nz                     = 108
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
     density-guided-simulation:
       active                     = false
       group                      = protein
       similarity-measure         = inner-product
       atom-spreading-weight      = unity
       force-constant             = 1e+09
       gaussian-transform-spreading-width = 0.2
       gaussian-transform-spreading-range-in-multiples-of-width = 4
       reference-density-filename = reference.mrc
       nst                        = 1
       normalize-densities        = true
       adaptive-force-scaling     = false
       adaptive-force-scaling-time-constant = 4
grpopts:
   nrdf:     27977.9      637005
   ref-t:         310         310
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Reading checkpoint file md_0_10.cpt
  file generated by:     /usr/local/gromacs/bin/gmx
  file generated at:     Sun Mar 31 13:50:42 2024

  GROMACS double prec.:  0
  simulation part #:     1
  step:                  41538600
  time:                  83077.200000

Changing nstlist from 10 to 100, rlist from 1 to 1.165

1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread

Non-default thread affinity set, disabling internal thread affinity

Using 20 OpenMP threads 

System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1082 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using GPU 8x8 nonbonded short-range kernels

Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning:
  outer list: updated every 100 steps, buffer 0.165 nm, rlist 1.165 nm
  inner list: updated every  10 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 100 steps, buffer 0.319 nm, rlist 1.319 nm
  inner list: updated every  10 steps, buffer 0.043 nm, rlist 1.043 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Long Range LJ corr.: <C6> 3.0611e-04


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 5493

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 329657 Atoms
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Tue Apr  2 11:15:13 2024

step 41539700: timed with pme grid 108 108 108, coulomb cutoff 1.000: 1328.5 M-cycles
step 41539900: timed with pme grid 100 100 100, coulomb cutoff 1.053: 1275.6 M-cycles
           Step           Time
       41540000    83080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23521e+03    2.50222e+04    1.71091e+04    1.59192e+03   -4.31370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09871e+03    1.44730e+05    7.36427e+05   -4.12552e+04   -5.33484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    1.41925e+04   -4.42401e+06    8.58017e+05   -3.56599e+06   -3.60325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10371e+02   -2.03321e+02    7.53076e+00    4.96814e-06

step 41540100: timed with pme grid 84 84 84, coulomb cutoff 1.253: 3952.3 M-cycles
step 41540300: timed with pme grid 96 96 96, coulomb cutoff 1.096: 1303.5 M-cycles
step 41540500: timed with pme grid 100 100 100, coulomb cutoff 1.053: 1268.5 M-cycles
step 41540700: timed with pme grid 104 104 104, coulomb cutoff 1.012: 1281.8 M-cycles
step 41540900: timed with pme grid 108 108 108, coulomb cutoff 1.000: 1284.2 M-cycles
step 41541100: timed with pme grid 96 96 96, coulomb cutoff 1.096: 1289.2 M-cycles
step 41541300: timed with pme grid 100 100 100, coulomb cutoff 1.053: 1275.5 M-cycles
step 41541500: timed with pme grid 104 104 104, coulomb cutoff 1.012: 1303.0 M-cycles
step 41541700: timed with pme grid 108 108 108, coulomb cutoff 1.000: 1291.0 M-cycles
              optimal pme grid 100 100 100, coulomb cutoff 1.053
           Step           Time
       41545000    83090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09884e+03    2.52453e+04    1.72677e+04    1.49977e+03   -4.43570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00094e+03    1.44661e+05    7.36055e+05   -4.12645e+04   -5.34551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44928e+04   -4.42489e+06    8.58207e+05   -3.56668e+06   -3.60306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10440e+02   -2.03412e+02   -4.64142e+01    4.92603e-06

           Step           Time
       41550000    83100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12336e+03    2.48496e+04    1.71786e+04    1.57429e+03   -4.41769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87190e+03    1.44340e+05    7.40447e+05   -4.12378e+04   -5.35101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46271e+04   -4.42666e+06    8.55820e+05   -3.57084e+06   -3.60289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.03150e+02    1.13421e+01    4.66487e-06

           Step           Time
       41555000    83110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20018e+03    2.49666e+04    1.71351e+04    1.51419e+03   -4.25707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00075e+03    1.44095e+05    7.34689e+05   -4.12293e+04   -5.34580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42885e+04   -4.42739e+06    8.56297e+05   -3.57110e+06   -3.60266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.03066e+02   -5.37508e+01    4.73649e-06

           Step           Time
       41560000    83120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21361e+03    2.49815e+04    1.70357e+04    1.51151e+03   -4.32664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97013e+03    1.44683e+05    7.33061e+05   -4.11247e+04   -5.33637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46600e+04   -4.41870e+06    8.57161e+05   -3.56154e+06   -3.60250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.02039e+02   -7.05479e+01    4.85074e-06

           Step           Time
       41565000    83130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14926e+03    2.44312e+04    1.73805e+04    1.56687e+03   -4.36121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12776e+03    1.44597e+05    7.40465e+05   -4.12542e+04   -5.35324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45746e+04   -4.42857e+06    8.55636e+05   -3.57293e+06   -3.60226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.03311e+02    2.22393e+01    4.77495e-06

           Step           Time
       41570000    83140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23065e+03    2.49917e+04    1.69729e+04    1.54249e+03   -4.38381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99844e+03    1.44990e+05    7.40112e+05   -4.12111e+04   -5.35438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45177e+04   -4.42962e+06    8.56911e+05   -3.57270e+06   -3.60201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.02887e+02    3.41434e+00    4.80405e-06

           Step           Time
       41575000    83150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03647e+03    2.52876e+04    1.69808e+04    1.61218e+03   -4.30846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05425e+03    1.44064e+05    7.39242e+05   -4.11941e+04   -5.34903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44977e+04   -4.42576e+06    8.56897e+05   -3.56886e+06   -3.60192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.02720e+02    1.71790e+01    4.72973e-06

           Step           Time
       41580000    83160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21151e+03    2.52042e+04    1.73082e+04    1.59743e+03   -4.36244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92438e+03    1.44027e+05    7.34952e+05   -4.12810e+04   -5.34129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45858e+04   -4.42212e+06    8.59710e+05   -3.56241e+06   -3.60173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10983e+02   -2.03575e+02   -2.20454e+01    4.81539e-06

           Step           Time
       41585000    83170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04230e+03    2.50082e+04    1.69686e+04    1.66228e+03   -4.30170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01524e+03    1.44548e+05    7.39775e+05   -4.12847e+04   -5.35360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46090e+04   -4.42956e+06    8.56237e+05   -3.57333e+06   -3.60149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09727e+02   -2.03612e+02    3.97305e+00    4.77558e-06

           Step           Time
       41590000    83180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25669e+03    2.50390e+04    1.72319e+04    1.52290e+03   -4.29051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98643e+03    1.44427e+05    7.39389e+05   -4.12124e+04   -5.34982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45905e+04   -4.42588e+06    8.55284e+05   -3.57059e+06   -3.60130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09383e+02   -2.02899e+02   -3.51508e+00    4.78694e-06

           Step           Time
       41595000    83190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35443e+03    2.47625e+04    1.71232e+04    1.61346e+03   -4.31398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81492e+03    1.44449e+05    7.41433e+05   -4.11526e+04   -5.35142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46347e+04   -4.42570e+06    8.59052e+05   -3.56665e+06   -3.60119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10745e+02   -2.02312e+02   -1.17384e+01    4.77290e-06

           Step           Time
       41600000    83200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08136e+03    2.49478e+04    1.72701e+04    1.51625e+03   -4.31275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90017e+03    1.44338e+05    7.34826e+05   -4.11825e+04   -5.34288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43796e+04   -4.42411e+06    8.53786e+05   -3.57032e+06   -3.60095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08840e+02   -2.02606e+02   -6.71425e+01    4.74433e-06

           Step           Time
       41605000    83210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30992e+03    2.46337e+04    1.72017e+04    1.44729e+03   -4.29847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92019e+03    1.44705e+05    7.40430e+05   -4.12495e+04   -5.35126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45368e+04   -4.42662e+06    8.57602e+05   -3.56902e+06   -3.60077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.03264e+02    2.59548e+01    4.71888e-06

           Step           Time
       41610000    83220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31069e+03    2.54446e+04    1.71188e+04    1.52163e+03   -4.26572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85691e+03    1.44049e+05    7.39350e+05   -4.12686e+04   -5.34938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47974e+04   -4.42547e+06    8.53916e+05   -3.57155e+06   -3.60045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08888e+02   -2.03453e+02    2.85899e+01    4.74767e-06

           Step           Time
       41615000    83230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33287e+03    2.51244e+04    1.70713e+04    1.57975e+03   -4.35796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05576e+03    1.44364e+05    7.41058e+05   -4.11623e+04   -5.35188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48622e+04   -4.42596e+06    8.55475e+05   -3.57048e+06   -3.60025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.02407e+02    3.01578e+01    4.79996e-06

           Step           Time
       41620000    83240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05718e+03    2.54955e+04    1.70739e+04    1.56079e+03   -4.44547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90224e+03    1.44900e+05    7.37286e+05   -4.12824e+04   -5.34904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49559e+04   -4.42653e+06    8.59409e+05   -3.56712e+06   -3.60010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10875e+02   -2.03589e+02    1.05441e+01    4.80724e-06

           Step           Time
       41625000    83250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30891e+03    2.52509e+04    1.73020e+04    1.49498e+03   -4.34956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95851e+03    1.44157e+05    7.37952e+05   -4.12102e+04   -5.34610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49948e+04   -4.42324e+06    8.56936e+05   -3.56630e+06   -3.59991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.02879e+02   -4.69966e+01    4.89441e-06

           Step           Time
       41630000    83260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24085e+03    2.49521e+04    1.70564e+04    1.55814e+03   -4.33002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00762e+03    1.44389e+05    7.40674e+05   -4.12106e+04   -5.34765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48050e+04   -4.42250e+06    8.57436e+05   -3.56507e+06   -3.59972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.02882e+02    6.04767e+01    4.92293e-06

           Step           Time
       41635000    83270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25690e+03    2.51726e+04    1.72994e+04    1.43694e+03   -4.35799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96146e+03    1.44516e+05    7.39525e+05   -4.12119e+04   -5.35139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46579e+04   -4.42713e+06    8.57820e+05   -3.56931e+06   -3.59948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10300e+02   -2.02895e+02    2.53114e+00    4.80855e-06

           Step           Time
       41640000    83280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04899e+03    2.54590e+04    1.71255e+04    1.62729e+03   -4.44237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03713e+03    1.44141e+05    7.38145e+05   -4.11887e+04   -5.34535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45438e+04   -4.42285e+06    8.54912e+05   -3.56794e+06   -3.59930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09248e+02   -2.02666e+02    2.72847e+01    4.83069e-06

           Step           Time
       41645000    83290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06496e+03    2.55147e+04    1.70278e+04    1.53999e+03   -4.40103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87695e+03    1.44438e+05    7.37189e+05   -4.12337e+04   -5.34661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47164e+04   -4.42488e+06    8.56563e+05   -3.56831e+06   -3.59906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.03110e+02   -1.39552e+01    4.69404e-06

           Step           Time
       41650000    83300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26204e+03    2.48602e+04    1.69256e+04    1.62115e+03   -4.23614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01616e+03    1.44670e+05    7.39958e+05   -4.12185e+04   -5.35205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43400e+04   -4.42785e+06    8.56652e+05   -3.57120e+06   -3.59893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.02960e+02    8.52959e+00    4.73285e-06

           Step           Time
       41655000    83310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17851e+03    2.49766e+04    1.70505e+04    1.55356e+03   -4.34249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11747e+03    1.44416e+05    7.42076e+05   -4.12920e+04   -5.35219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49478e+04   -4.42551e+06    8.57023e+05   -3.56849e+06   -3.59869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10011e+02   -2.03683e+02    8.23017e+01    4.79047e-06

           Step           Time
       41660000    83320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18522e+03    2.47541e+04    1.73203e+04    1.63659e+03   -4.38142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00248e+03    1.44466e+05    7.39569e+05   -4.12311e+04   -5.34892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46487e+04   -4.42496e+06    8.55131e+05   -3.56982e+06   -3.59849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09327e+02   -2.03084e+02    2.72809e+01    4.66016e-06

           Step           Time
       41665000    83330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24787e+03    2.51472e+04    1.71683e+04    1.59332e+03   -4.30642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98640e+03    1.44475e+05    7.40122e+05   -4.11873e+04   -5.34796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44081e+04   -4.42330e+06    8.56224e+05   -3.56708e+06   -3.59827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.02653e+02    5.42395e+01    4.76438e-06

           Step           Time
       41670000    83340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30164e+03    2.51520e+04    1.72944e+04    1.56722e+03   -4.45374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96410e+03    1.44257e+05    7.41716e+05   -4.12727e+04   -5.34929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44086e+04   -4.42335e+06    8.57972e+05   -3.56538e+06   -3.59809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.03493e+02    7.68260e+01    4.83833e-06

           Step           Time
       41675000    83350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50657e+03    2.48801e+04    1.73054e+04    1.52871e+03   -4.36947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95037e+03    1.44040e+05    7.39293e+05   -4.12280e+04   -5.34617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50364e+04   -4.42222e+06    8.59588e+05   -3.56264e+06   -3.59791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10939e+02   -2.03053e+02   -4.92506e+00    4.83612e-06

           Step           Time
       41680000    83360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47275e+03    2.53472e+04    1.70856e+04    1.59907e+03   -4.31475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89882e+03    1.43772e+05    7.37113e+05   -4.11894e+04   -5.34426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49469e+04   -4.42253e+06    8.56694e+05   -3.56584e+06   -3.59770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09892e+02   -2.02673e+02   -3.53360e+01    4.81160e-06

           Step           Time
       41685000    83370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23102e+03    2.51860e+04    1.71579e+04    1.63134e+03   -4.30817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84986e+03    1.44295e+05    7.37265e+05   -4.12497e+04   -5.34849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42882e+04   -4.42714e+06    8.54859e+05   -3.57229e+06   -3.59745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09229e+02   -2.03267e+02   -3.30252e+01    4.73653e-06

           Step           Time
       41690000    83380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27496e+03    2.52088e+04    1.71003e+04    1.50689e+03   -4.45343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05065e+03    1.44495e+05    7.40415e+05   -4.12838e+04   -5.35249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46342e+04   -4.42754e+06    8.58959e+05   -3.56858e+06   -3.59730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10712e+02   -2.03602e+02    4.05597e+01    4.78161e-06

           Step           Time
       41695000    83390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20648e+03    2.51062e+04    1.69839e+04    1.52233e+03   -4.32348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95227e+03    1.43559e+05    7.41358e+05   -4.11971e+04   -5.35013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47733e+04   -4.42519e+06    8.54047e+05   -3.57114e+06   -3.59711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08935e+02   -2.02749e+02    2.07637e+01    4.70789e-06

           Step           Time
       41700000    83400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39209e+03    2.51604e+04    1.72702e+04    1.45107e+03   -4.38737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00795e+03    1.44381e+05    7.41631e+05   -4.12625e+04   -5.35087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46157e+04   -4.42461e+06    8.58908e+05   -3.56570e+06   -3.59695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.03392e+02    5.34512e+01    4.86138e-06

           Step           Time
       41705000    83410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91796e+03    2.48064e+04    1.72617e+04    1.51499e+03   -4.27972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99854e+03    1.44175e+05    7.40455e+05   -4.12353e+04   -5.35097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47249e+04   -4.42663e+06    8.57309e+05   -3.56932e+06   -3.59670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.03125e+02    4.46107e+01    4.72177e-06

           Step           Time
       41710000    83420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95317e+03    2.50530e+04    1.70958e+04    1.56367e+03   -4.25211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02652e+03    1.43642e+05    7.36040e+05   -4.12413e+04   -5.34708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44664e+04   -4.42773e+06    8.58610e+05   -3.56912e+06   -3.59650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10586e+02   -2.03184e+02   -2.00991e+01    4.76932e-06

           Step           Time
       41715000    83430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20903e+03    2.49041e+04    1.72807e+04    1.57551e+03   -4.35414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88176e+03    1.44193e+05    7.38635e+05   -4.12819e+04   -5.34906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49075e+04   -4.42610e+06    8.51510e+05   -3.57460e+06   -3.59621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08017e+02   -2.03584e+02   -6.78473e+00    4.79684e-06

           Step           Time
       41720000    83440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16119e+03    2.50614e+04    1.71239e+04    1.52520e+03   -4.42655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95686e+03    1.43621e+05    7.42488e+05   -4.12656e+04   -5.35252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46806e+04   -4.42659e+06    8.55020e+05   -3.57157e+06   -3.59609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09287e+02   -2.03424e+02    4.27387e+01    4.81384e-06

Writing checkpoint, step 41722000 at Tue Apr  2 11:30:13 2024


           Step           Time
       41725000    83450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95675e+03    2.48343e+04    1.71140e+04    1.60779e+03   -4.22177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97842e+03    1.43381e+05    7.38489e+05   -4.12099e+04   -5.34970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46756e+04   -4.42809e+06    8.54486e+05   -3.57360e+06   -3.59594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09094e+02   -2.02875e+02   -3.61332e+01    4.84796e-06

           Step           Time
       41730000    83460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31492e+03    2.51765e+04    1.69736e+04    1.54860e+03   -4.33528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06428e+03    1.43787e+05    7.43673e+05   -4.12026e+04   -5.35439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46419e+04   -4.42675e+06    8.58282e+05   -3.56847e+06   -3.59568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.02804e+02    6.86693e+01    4.69971e-06

           Step           Time
       41735000    83470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21225e+03    2.52170e+04    1.71259e+04    1.62601e+03   -4.41887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04417e+03    1.44016e+05    7.39548e+05   -4.12479e+04   -5.34993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48607e+04   -4.42595e+06    8.56824e+05   -3.56912e+06   -3.59551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.03249e+02    1.70866e+01    4.76406e-06

           Step           Time
       41740000    83480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38576e+03    2.55078e+04    1.72045e+04    1.60259e+03   -4.32783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05439e+03    1.44444e+05    7.38491e+05   -4.12375e+04   -5.34577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47414e+04   -4.42191e+06    8.58354e+05   -3.56355e+06   -3.59530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.03147e+02    5.98231e+01    4.90510e-06

           Step           Time
       41745000    83490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25261e+03    2.55709e+04    1.69824e+04    1.52898e+03   -4.39057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96934e+03    1.43859e+05    7.39343e+05   -4.11744e+04   -5.34898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44900e+04   -4.42555e+06    8.57995e+05   -3.56756e+06   -3.59507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10363e+02   -2.02526e+02   -1.32892e+01    4.78327e-06

           Step           Time
       41750000    83500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46395e+03    2.52742e+04    1.71450e+04    1.55873e+03   -4.40835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89421e+03    1.43900e+05    7.41193e+05   -4.11366e+04   -5.34812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45644e+04   -4.42268e+06    8.56192e+05   -3.56648e+06   -3.59481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.02156e+02    3.07774e+01    4.74400e-06

           Step           Time
       41755000    83510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06930e+03    2.50521e+04    1.71543e+04    1.59762e+03   -4.31792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96957e+03    1.43890e+05    7.40782e+05   -4.12382e+04   -5.35216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45650e+04   -4.42763e+06    8.55100e+05   -3.57253e+06   -3.59465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09316e+02   -2.03154e+02   -1.77411e+01    4.67560e-06

           Step           Time
       41760000    83520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28508e+03    2.55818e+04    1.73320e+04    1.64762e+03   -4.38894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05727e+03    1.43774e+05    7.40952e+05   -4.12683e+04   -5.34801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45242e+04   -4.42252e+06    8.59517e+05   -3.56300e+06   -3.59445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10914e+02   -2.03450e+02    1.09015e+02    4.66258e-06

           Step           Time
       41765000    83530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55186e+03    2.50188e+04    1.71155e+04    1.59417e+03   -4.37377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92942e+03    1.43543e+05    7.36468e+05   -4.12464e+04   -5.34474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45983e+04   -4.42454e+06    8.55719e+05   -3.56882e+06   -3.59424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09540e+02   -2.03234e+02   -4.02036e+01    4.67226e-06

           Step           Time
       41770000    83540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86584e+03    2.51098e+04    1.72715e+04    1.56713e+03   -4.30968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96465e+03    1.44380e+05    7.37963e+05   -4.11902e+04   -5.34777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45998e+04   -4.42555e+06    8.53940e+05   -3.57161e+06   -3.59401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08896e+02   -2.02682e+02   -2.86851e+01    4.75997e-06

           Step           Time
       41775000    83550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00846e+03    2.45144e+04    1.72204e+04    1.52493e+03   -4.39304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02670e+03    1.44349e+05    7.41324e+05   -4.12468e+04   -5.35419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45095e+04   -4.42935e+06    8.53063e+05   -3.57629e+06   -3.59387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08579e+02   -2.03238e+02    1.77691e+01    4.83743e-06

           Step           Time
       41780000    83560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31143e+03    2.53664e+04    1.71125e+04    1.52504e+03   -4.50872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91096e+03    1.43741e+05    7.36086e+05   -4.12064e+04   -5.34590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46111e+04   -4.42595e+06    8.56531e+05   -3.56942e+06   -3.59366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.02841e+02   -6.07986e+01    4.88847e-06

           Step           Time
       41785000    83570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12391e+03    2.49765e+04    1.72299e+04    1.64569e+03   -4.36277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99623e+03    1.44103e+05    7.40681e+05   -4.11967e+04   -5.34802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46621e+04   -4.42316e+06    8.54205e+05   -3.56895e+06   -3.59339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08992e+02   -2.02745e+02    3.99783e+01    4.81924e-06

           Step           Time
       41790000    83580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22192e+03    2.51157e+04    1.71519e+04    1.54129e+03   -4.30411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01793e+03    1.43675e+05    7.39165e+05   -4.12206e+04   -5.34754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46828e+04   -4.42450e+06    8.57647e+05   -3.56685e+06   -3.59323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.02980e+02    1.57309e+01    4.91953e-06

           Step           Time
       41795000    83590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09006e+03    2.53638e+04    1.70911e+04    1.64700e+03   -4.23441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00452e+03    1.43708e+05    7.36962e+05   -4.12152e+04   -5.34752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45552e+04   -4.42655e+06    8.57450e+05   -3.56910e+06   -3.59301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.02928e+02   -1.99321e+01    4.70120e-06

           Step           Time
       41800000    83600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30014e+03    2.47591e+04    1.71170e+04    1.54112e+03   -4.19296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09030e+03    1.43919e+05    7.39370e+05   -4.12031e+04   -5.35143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48310e+04   -4.42790e+06    8.57314e+05   -3.57058e+06   -3.59282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.02808e+02   -2.04047e+01    4.67413e-06

           Step           Time
       41805000    83610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39974e+03    2.48442e+04    1.71611e+04    1.62107e+03   -4.19980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08148e+03    1.43247e+05    7.41037e+05   -4.12905e+04   -5.35128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47542e+04   -4.42663e+06    8.56562e+05   -3.57007e+06   -3.59265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09845e+02   -2.03669e+02    2.34835e+01    4.71366e-06

           Step           Time
       41810000    83620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40580e+03    2.51521e+04    1.73459e+04    1.52172e+03   -4.30010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95378e+03    1.43424e+05    7.42332e+05   -4.12446e+04   -5.35043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45774e+04   -4.42426e+06    8.56074e+05   -3.56819e+06   -3.59239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09668e+02   -2.03216e+02    5.86126e+01    4.84373e-06

           Step           Time
       41815000    83630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24899e+03    2.55575e+04    1.71448e+04    1.50872e+03   -4.26856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98018e+03    1.43136e+05    7.38035e+05   -4.12410e+04   -5.34872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47308e+04   -4.42689e+06    8.56990e+05   -3.56990e+06   -3.59218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.03182e+02   -1.41577e+01    4.74515e-06

           Step           Time
       41820000    83640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51003e+03    2.51381e+04    1.71926e+04    1.55970e+03   -4.23982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96478e+03    1.43675e+05    7.42959e+05   -4.11885e+04   -5.35399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46718e+04   -4.42675e+06    8.56393e+05   -3.57036e+06   -3.59199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.02665e+02    2.93074e+01    4.78364e-06

           Step           Time
       41825000    83650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99302e+03    2.48636e+04    1.72366e+04    1.47734e+03   -4.28667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95840e+03    1.43581e+05    7.44764e+05   -4.11970e+04   -5.35776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49448e+04   -4.42942e+06    8.57971e+05   -3.57145e+06   -3.59182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.02749e+02    7.01236e+01    4.78732e-06

           Step           Time
       41830000    83660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28251e+03    2.47316e+04    1.74564e+04    1.54971e+03   -4.38154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03002e+03    1.43643e+05    7.40178e+05   -4.12503e+04   -5.35194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46670e+04   -4.42803e+06    8.58436e+05   -3.56960e+06   -3.59162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10523e+02   -2.03273e+02    2.76367e+01    4.66825e-06

           Step           Time
       41835000    83670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86422e+03    2.51648e+04    1.71215e+04    1.59324e+03   -4.27507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07255e+03    1.43388e+05    7.38249e+05   -4.12473e+04   -5.34760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47734e+04   -4.42590e+06    8.55636e+05   -3.57026e+06   -3.59139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.03243e+02    1.60172e+01    4.70978e-06

           Step           Time
       41840000    83680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23102e+03    2.51203e+04    1.71969e+04    1.49108e+03   -4.39104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82625e+03    1.43686e+05    7.40431e+05   -4.12098e+04   -5.34917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49016e+04   -4.42488e+06    8.56746e+05   -3.56814e+06   -3.59121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09911e+02   -2.02874e+02    3.15637e+01    4.72668e-06

           Step           Time
       41845000    83690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11888e+03    2.53269e+04    1.72521e+04    1.57000e+03   -4.33985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98453e+03    1.43237e+05    7.39243e+05   -4.12192e+04   -5.34861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48282e+04   -4.42561e+06    8.57450e+05   -3.56816e+06   -3.59103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.02967e+02    2.60019e+00    4.72972e-06

           Step           Time
       41850000    83700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39763e+03    2.48634e+04    1.71360e+04    1.51524e+03   -4.47686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96218e+03    1.43482e+05    7.37044e+05   -4.12351e+04   -5.34843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49335e+04   -4.42781e+06    8.55575e+05   -3.57224e+06   -3.59080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09488e+02   -2.03123e+02   -5.08536e+01    4.83062e-06

           Step           Time
       41855000    83710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11135e+03    2.49086e+04    1.70429e+04    1.62098e+03   -4.36702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99822e+03    1.44081e+05    7.39403e+05   -4.12263e+04   -5.35026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47021e+04   -4.42698e+06    8.54412e+05   -3.57257e+06   -3.59064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09067e+02   -2.03037e+02   -2.15213e+01    4.72495e-06

           Step           Time
       41860000    83720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71482e+03    2.53398e+04    1.70698e+04    1.57096e+03   -4.36079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02085e+03    1.43816e+05    7.37683e+05   -4.13047e+04   -5.34771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47766e+04   -4.42638e+06    8.54792e+05   -3.57159e+06   -3.59040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09205e+02   -2.03808e+02    7.62746e+00    4.75161e-06

           Step           Time
       41865000    83730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23396e+03    2.53799e+04    1.70094e+04    1.48530e+03   -4.32326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95160e+03    1.43044e+05    7.38554e+05   -4.12144e+04   -5.34691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46019e+04   -4.42519e+06    8.57670e+05   -3.56752e+06   -3.59024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.02919e+02   -1.32320e+01    4.82666e-06

           Step           Time
       41870000    83740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23585e+03    2.52807e+04    1.69892e+04    1.52440e+03   -4.42089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88024e+03    1.43489e+05    7.38130e+05   -4.12194e+04   -5.34621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45919e+04   -4.42473e+06    8.57246e+05   -3.56748e+06   -3.59004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10092e+02   -2.02969e+02   -1.64655e+01    4.68479e-06

           Step           Time
       41875000    83750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25525e+03    2.49719e+04    1.71712e+04    1.50294e+03   -4.30758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93681e+03    1.43751e+05    7.38314e+05   -4.12372e+04   -5.34814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46703e+04   -4.42611e+06    8.56806e+05   -3.56931e+06   -3.58979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09933e+02   -2.03144e+02    9.49738e-01    4.75482e-06

           Step           Time
       41880000    83760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08628e+03    2.50576e+04    1.69938e+04    1.52415e+03   -4.32427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04541e+03    1.44050e+05    7.38723e+05   -4.12487e+04   -5.35206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48490e+04   -4.42930e+06    8.55604e+05   -3.57370e+06   -3.58962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09498e+02   -2.03257e+02   -7.42886e+00    4.54333e-06

           Step           Time
       41885000    83770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12778e+03    2.51654e+04    1.73102e+04    1.55225e+03   -4.40162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94440e+03    1.44229e+05    7.37771e+05   -4.12397e+04   -5.34646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46655e+04   -4.42434e+06    8.60510e+05   -3.56383e+06   -3.58945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11273e+02   -2.03169e+02   -1.04078e+01    4.64671e-06

           Step           Time
       41890000    83780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95051e+03    2.49912e+04    1.71297e+04    1.48820e+03   -4.41907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05360e+03    1.43343e+05    7.39625e+05   -4.12269e+04   -5.35390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46073e+04   -4.43136e+06    8.56144e+05   -3.57522e+06   -3.58921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09694e+02   -2.03042e+02   -2.75648e+01    4.66654e-06

           Step           Time
       41895000    83790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03352e+03    2.54137e+04    1.71797e+04    1.50732e+03   -4.46895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94410e+03    1.44143e+05    7.37298e+05   -4.12678e+04   -5.34624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47110e+04   -4.42474e+06    8.57377e+05   -3.56737e+06   -3.58902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10139e+02   -2.03445e+02    5.39830e+00    4.67107e-06

           Step           Time
       41900000    83800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31600e+03    2.47694e+04    1.70948e+04    1.56205e+03   -4.34086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98123e+03    1.43661e+05    7.42503e+05   -4.12418e+04   -5.35348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47872e+04   -4.42739e+06    8.55326e+05   -3.57207e+06   -3.58883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09398e+02   -2.03189e+02    1.81845e+00    4.64788e-06

           Step           Time
       41905000    83810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30974e+03    2.55781e+04    1.71908e+04    1.51795e+03   -4.46946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86197e+03    1.43263e+05    7.34934e+05   -4.12035e+04   -5.33881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47509e+04   -4.42008e+06    8.56772e+05   -3.56331e+06   -3.58858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09921e+02   -2.02812e+02   -4.32578e+01    4.71135e-06

           Step           Time
       41910000    83820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18753e+03    2.52042e+04    1.70107e+04    1.53980e+03   -4.29163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02036e+03    1.43737e+05    7.40635e+05   -4.12046e+04   -5.35126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48814e+04   -4.42653e+06    8.60320e+05   -3.56622e+06   -3.58845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11204e+02   -2.02823e+02    7.34496e+00    4.70189e-06

           Step           Time
       41915000    83830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20962e+03    2.51798e+04    1.71850e+04    1.63545e+03   -4.34213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92197e+03    1.43636e+05    7.37732e+05   -4.11924e+04   -5.34640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48308e+04   -4.42460e+06    8.55698e+05   -3.56890e+06   -3.58820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09532e+02   -2.02703e+02   -2.33967e+01    4.65622e-06

           Step           Time
       41920000    83840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07653e+03    2.47980e+04    1.73617e+04    1.64397e+03   -4.32139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10715e+03    1.43758e+05    7.42073e+05   -4.11870e+04   -5.35182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46038e+04   -4.42591e+06    8.58122e+05   -3.56779e+06   -3.58798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10409e+02   -2.02650e+02    4.73250e+01    4.68681e-06

           Step           Time
       41925000    83850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89612e+03    2.44618e+04    1.70128e+04    1.55381e+03   -4.43978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02222e+03    1.43571e+05    7.39873e+05   -4.12688e+04   -5.35249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48342e+04   -4.42998e+06    8.55905e+05   -3.57407e+06   -3.58789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09607e+02   -2.03455e+02    3.76353e+01    4.71072e-06

           Step           Time
       41930000    83860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28007e+03    2.50415e+04    1.71512e+04    1.54880e+03   -4.32347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99049e+03    1.43744e+05    7.37152e+05   -4.12121e+04   -5.34771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46451e+04   -4.42669e+06    8.59623e+05   -3.56707e+06   -3.58769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10952e+02   -2.02897e+02   -8.40627e+00    4.77407e-06

           Step           Time
       41935000    83870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12900e+03    2.57609e+04    1.69644e+04    1.49615e+03   -4.22767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83530e+03    1.43124e+05    7.38164e+05   -4.12292e+04   -5.34713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44091e+04   -4.42570e+06    8.57488e+05   -3.56822e+06   -3.58741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.03065e+02   -2.46982e+01    4.64063e-06

           Step           Time
       41940000    83880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12181e+03    2.48730e+04    1.71003e+04    1.54452e+03   -4.30571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93117e+03    1.43617e+05    7.43255e+05   -4.12641e+04   -5.36055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48486e+04   -4.43383e+06    8.54951e+05   -3.57888e+06   -3.58720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09262e+02   -2.03408e+02    2.59844e+01    4.62282e-06

Writing checkpoint, step 41940300 at Tue Apr  2 11:45:13 2024


           Step           Time
       41945000    83890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33743e+03    2.46221e+04    1.74405e+04    1.58507e+03   -4.28707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94745e+03    1.44075e+05    7.39384e+05   -4.11882e+04   -5.34666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48916e+04   -4.42285e+06    8.56012e+05   -3.56684e+06   -3.58696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.02662e+02   -3.14282e+00    4.63526e-06

           Step           Time
       41950000    83900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36921e+03    2.55435e+04    1.71393e+04    1.54351e+03   -4.33651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.72767e+03    1.43892e+05    7.37089e+05   -4.12135e+04   -5.34632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44831e+04   -4.42509e+06    8.60410e+05   -3.56468e+06   -3.58681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11237e+02   -2.02910e+02   -3.80865e+01    4.58661e-06

           Step           Time
       41955000    83910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20804e+03    2.52056e+04    1.70466e+04    1.46407e+03   -4.38543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06501e+03    1.43719e+05    7.35651e+05   -4.12605e+04   -5.34262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48225e+04   -4.42308e+06    8.57276e+05   -3.56581e+06   -3.58666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10103e+02   -2.03373e+02   -1.05979e+01    4.78130e-06

           Step           Time
       41960000    83920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16486e+03    2.54369e+04    1.70675e+04    1.50906e+03   -4.32863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87231e+03    1.43781e+05    7.36887e+05   -4.12420e+04   -5.34839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45622e+04   -4.42768e+06    8.58404e+05   -3.56928e+06   -3.58636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10511e+02   -2.03190e+02   -4.06905e+01    4.67715e-06

           Step           Time
       41965000    83930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02883e+03    2.50889e+04    1.68875e+04    1.57832e+03   -4.16102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91762e+03    1.44269e+05    7.42280e+05   -4.12322e+04   -5.35489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49830e+04   -4.42825e+06    8.55926e+05   -3.57233e+06   -3.58618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09615e+02   -2.03095e+02    4.11093e+01    4.59993e-06

           Step           Time
       41970000    83940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23810e+03    2.53271e+04    1.69611e+04    1.59962e+03   -4.31009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96111e+03    1.44267e+05    7.40141e+05   -4.11933e+04   -5.35071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47355e+04   -4.42598e+06    8.55154e+05   -3.57083e+06   -3.58591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09335e+02   -2.02712e+02   -2.75275e+01    4.70709e-06

           Step           Time
       41975000    83950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92371e+03    2.49642e+04    1.71112e+04    1.51181e+03   -4.47686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94891e+03    1.44436e+05    7.40818e+05   -4.13049e+04   -5.35348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46073e+04   -4.42894e+06    8.58444e+05   -3.57050e+06   -3.58584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10526e+02   -2.03811e+02    3.80318e+01    4.76884e-06

           Step           Time
       41980000    83960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40861e+03    2.49967e+04    1.71105e+04    1.54524e+03   -4.31361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.77909e+03    1.44607e+05    7.43591e+05   -4.12371e+04   -5.35358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46868e+04   -4.42540e+06    8.57728e+05   -3.56768e+06   -3.58556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10266e+02   -2.03142e+02    5.12356e+01    4.67947e-06

           Step           Time
       41985000    83970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19827e+03    2.50228e+04    1.71507e+04    1.48355e+03   -4.37274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98150e+03    1.44728e+05    7.40601e+05   -4.12206e+04   -5.35135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45850e+04   -4.42620e+06    8.58400e+05   -3.56780e+06   -3.58539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.02980e+02    3.89571e+01    4.68344e-06

           Step           Time
       41990000    83980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05089e+03    2.48943e+04    1.70498e+04    1.50210e+03   -4.37350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06837e+03    1.44194e+05    7.39677e+05   -4.12424e+04   -5.35125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46006e+04   -4.42783e+06    8.58310e+05   -3.56952e+06   -3.58514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10477e+02   -2.03194e+02    1.69044e+01    4.72257e-06

           Step           Time
       41995000    83990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25555e+03    2.49090e+04    1.69606e+04    1.60476e+03   -4.19724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00147e+03    1.44592e+05    7.40588e+05   -4.12146e+04   -5.35246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44928e+04   -4.42747e+06    8.57127e+05   -3.57034e+06   -3.58495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.02922e+02   -1.68840e+01    4.69533e-06

           Step           Time
       42000000    84000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03340e+03    2.51140e+04    1.69735e+04    1.54648e+03   -4.28024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93897e+03    1.44469e+05    7.41045e+05   -4.12101e+04   -5.35248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46755e+04   -4.42717e+06    8.56971e+05   -3.57020e+06   -3.58471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.02877e+02    1.84915e+01    4.73553e-06

           Step           Time
       42005000    84010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20517e+03    2.49130e+04    1.69156e+04    1.48817e+03   -4.25771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91066e+03    1.44018e+05    7.38350e+05   -4.12317e+04   -5.34977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44204e+04   -4.42804e+06    8.57411e+05   -3.57063e+06   -3.58461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10152e+02   -2.03090e+02   -3.23889e+01    4.78192e-06

           Step           Time
       42010000    84020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92659e+03    2.50844e+04    1.70769e+04    1.52137e+03   -4.25804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.76364e+03    1.44324e+05    7.38108e+05   -4.11753e+04   -5.34936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42919e+04   -4.42769e+06    8.55937e+05   -3.57176e+06   -3.58439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09619e+02   -2.02535e+02   -1.57318e+01    4.72806e-06

           Step           Time
       42015000    84030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05593e+03    2.53447e+04    1.70764e+04    1.53968e+03   -4.38420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92343e+03    1.44466e+05    7.39449e+05   -4.11677e+04   -5.34551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47825e+04   -4.42142e+06    8.56523e+05   -3.56490e+06   -3.58412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.02460e+02    1.81886e+01    4.63961e-06

           Step           Time
       42020000    84040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20996e+03    2.49089e+04    1.70862e+04    1.51526e+03   -4.20490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01000e+03    1.44268e+05    7.41911e+05   -4.12774e+04   -5.35211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46091e+04   -4.42608e+06    8.55608e+05   -3.57047e+06   -3.58394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09500e+02   -2.03540e+02    6.26871e+01    4.60258e-06

           Step           Time
       42025000    84050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19361e+03    2.50539e+04    1.70679e+04    1.49946e+03   -4.27496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.79079e+03    1.44168e+05    7.38984e+05   -4.11868e+04   -5.34895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46336e+04   -4.42602e+06    8.55611e+05   -3.57041e+06   -3.58370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.02648e+02   -3.37324e+01    4.57923e-06

           Step           Time
       42030000    84060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04253e+03    2.48555e+04    1.72197e+04    1.57070e+03   -4.27497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87649e+03    1.43901e+05    7.38695e+05   -4.12681e+04   -5.35092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45205e+04   -4.42878e+06    8.57694e+05   -3.57109e+06   -3.58350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.03448e+02    2.20024e+00    4.72762e-06

           Step           Time
       42035000    84070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27889e+03    2.49195e+04    1.73719e+04    1.63373e+03   -4.38914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93706e+03    1.43796e+05    7.42719e+05   -4.12566e+04   -5.35278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45136e+04   -4.42626e+06    8.57355e+05   -3.56891e+06   -3.58330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10132e+02   -2.03334e+02    7.24567e+01    4.78752e-06

           Step           Time
       42040000    84080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81859e+03    2.53183e+04    1.69850e+04    1.51730e+03   -4.30385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05829e+03    1.43906e+05    7.41118e+05   -4.11897e+04   -5.34884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46868e+04   -4.42392e+06    8.55957e+05   -3.56797e+06   -3.58311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09626e+02   -2.02677e+02    4.27634e+01    4.57601e-06

           Step           Time
       42045000    84090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88789e+03    2.52861e+04    1.69901e+04    1.62664e+03   -4.31851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04118e+03    1.43892e+05    7.40454e+05   -4.12767e+04   -5.35262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43775e+04   -4.42866e+06    8.55059e+05   -3.57360e+06   -3.58288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09301e+02   -2.03532e+02    3.20669e+01    4.70984e-06

           Step           Time
       42050000    84100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21796e+03    2.49771e+04    1.70994e+04    1.51242e+03   -4.27180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90014e+03    1.44137e+05    7.38213e+05   -4.11870e+04   -5.34802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47901e+04   -4.42563e+06    8.59014e+05   -3.56662e+06   -3.58271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.02650e+02   -2.23290e+01    4.59245e-06

           Step           Time
       42055000    84110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05906e+03    2.50462e+04    1.70196e+04    1.53757e+03   -4.31524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84432e+03    1.43500e+05    7.38217e+05   -4.12037e+04   -5.35041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44583e+04   -4.42924e+06    8.55751e+05   -3.57349e+06   -3.58253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09551e+02   -2.02814e+02   -4.72991e+01    4.70415e-06

           Step           Time
       42060000    84120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11773e+03    2.56265e+04    1.70393e+04    1.59240e+03   -4.33559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00614e+03    1.43891e+05    7.37115e+05   -4.11584e+04   -5.34334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48704e+04   -4.42157e+06    8.56445e+05   -3.56513e+06   -3.58222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09802e+02   -2.02369e+02   -1.98980e+01    4.76298e-06

           Step           Time
       42065000    84130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97955e+03    2.51404e+04    1.69731e+04    1.60574e+03   -4.19688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00631e+03    1.44464e+05    7.37657e+05   -4.12071e+04   -5.34569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45504e+04   -4.42371e+06    8.56310e+05   -3.56740e+06   -3.58209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09754e+02   -2.02848e+02   -4.29533e+01    4.72097e-06

           Step           Time
       42070000    84140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33588e+03    2.51640e+04    1.71566e+04    1.64241e+03   -4.36155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94594e+03    1.43824e+05    7.42304e+05   -4.12836e+04   -5.35299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49177e+04   -4.42634e+06    8.58316e+05   -3.56803e+06   -3.58186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10479e+02   -2.03600e+02    5.63661e+01    4.82005e-06

           Step           Time
       42075000    84150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12298e+03    2.53508e+04    1.72076e+04    1.56212e+03   -4.34072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01446e+03    1.43907e+05    7.38456e+05   -4.11518e+04   -5.34410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46199e+04   -4.42135e+06    8.56948e+05   -3.56440e+06   -3.58168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.02305e+02    4.43309e+00    4.61606e-06

           Step           Time
       42080000    84160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27982e+03    2.49044e+04    1.70815e+04    1.69968e+03   -4.47408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91302e+03    1.43661e+05    7.37956e+05   -4.12097e+04   -5.34812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48153e+04   -4.42649e+06    8.55836e+05   -3.57065e+06   -3.58150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.02874e+02   -4.54308e+01    4.79304e-06

           Step           Time
       42085000    84170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32433e+03    2.48845e+04    1.71682e+04    1.56752e+03   -4.22097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95742e+03    1.43800e+05    7.37907e+05   -4.12655e+04   -5.34703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47199e+04   -4.42519e+06    8.56091e+05   -3.56910e+06   -3.58132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09674e+02   -2.03422e+02   -1.31158e+01    4.68621e-06

           Step           Time
       42090000    84180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40554e+03    2.53508e+04    1.72151e+04    1.61445e+03   -4.33637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89111e+03    1.43637e+05    7.32834e+05   -4.11790e+04   -5.34022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47072e+04   -4.42308e+06    8.57824e+05   -3.56526e+06   -3.58109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10301e+02   -2.02572e+02   -9.01739e+01    4.66331e-06

           Step           Time
       42095000    84190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21542e+03    2.49421e+04    1.70208e+04    1.53201e+03   -4.33941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04523e+03    1.43939e+05    7.36909e+05   -4.12907e+04   -5.34890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46244e+04   -4.42830e+06    8.57454e+05   -3.57085e+06   -3.58094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10167e+02   -2.03671e+02    3.94351e+00    4.65246e-06

           Step           Time
       42100000    84200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21882e+03    2.52651e+04    1.69370e+04    1.52190e+03   -4.34044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92137e+03    1.44087e+05    7.38365e+05   -4.12089e+04   -5.34936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43978e+04   -4.42720e+06    8.56954e+05   -3.57024e+06   -3.58072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09987e+02   -2.02866e+02   -1.72449e+01    4.61007e-06

           Step           Time
       42105000    84210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28561e+03    2.51760e+04    1.69841e+04    1.52157e+03   -4.20476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78022e+03    1.43943e+05    7.35260e+05   -4.12871e+04   -5.34570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46019e+04   -4.42664e+06    8.55425e+05   -3.57122e+06   -3.58052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.03635e+02   -8.75186e+01    4.74708e-06

           Step           Time
       42110000    84220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17080e+03    2.53290e+04    1.72244e+04    1.50685e+03   -4.41973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02043e+03    1.43618e+05    7.35300e+05   -4.12152e+04   -5.34141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46706e+04   -4.42221e+06    8.60011e+05   -3.56220e+06   -3.58039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11092e+02   -2.02927e+02   -3.70358e+01    4.64510e-06

           Step           Time
       42115000    84230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30911e+03    2.51391e+04    1.71719e+04    1.59383e+03   -4.24220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89570e+03    1.43907e+05    7.38940e+05   -4.11910e+04   -5.34886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43437e+04   -4.42599e+06    8.54340e+05   -3.57165e+06   -3.58009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09041e+02   -2.02690e+02   -1.05279e+01    4.60447e-06

           Step           Time
       42120000    84240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89302e+03    2.50799e+04    1.71653e+04    1.50866e+03   -4.33277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96636e+03    1.44399e+05    7.38253e+05   -4.12733e+04   -5.34939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46465e+04   -4.42709e+06    8.57238e+05   -3.56985e+06   -3.57998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.03499e+02   -1.92673e+01    4.58367e-06

           Step           Time
       42125000    84250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99698e+03    2.48276e+04    1.69235e+04    1.54927e+03   -4.28249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81319e+03    1.43890e+05    7.36108e+05   -4.12603e+04   -5.35095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45289e+04   -4.43185e+06    8.54955e+05   -3.57690e+06   -3.57970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09263e+02   -2.03371e+02   -4.08393e+01    4.80682e-06

           Step           Time
       42130000    84260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12179e+03    2.52759e+04    1.70206e+04    1.59666e+03   -4.26838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91389e+03    1.44161e+05    7.38635e+05   -4.12713e+04   -5.34743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45448e+04   -4.42470e+06    8.58937e+05   -3.56576e+06   -3.57952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10704e+02   -2.03480e+02    1.73825e+01    4.74355e-06

           Step           Time
       42135000    84270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13738e+03    2.48191e+04    1.69694e+04    1.60049e+03   -4.33156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88857e+03    1.44751e+05    7.41077e+05   -4.12152e+04   -5.35177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45598e+04   -4.42651e+06    8.56245e+05   -3.57027e+06   -3.57927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.02927e+02    1.82609e+01    4.71828e-06

           Step           Time
       42140000    84280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06480e+03    2.51309e+04    1.68920e+04    1.53715e+03   -4.43754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96258e+03    1.44209e+05    7.38992e+05   -4.12696e+04   -5.34967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46014e+04   -4.42698e+06    8.55569e+05   -3.57142e+06   -3.57909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.03462e+02    9.51369e+00    4.70811e-06

           Step           Time
       42145000    84290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25553e+03    2.49301e+04    1.70814e+04    1.55958e+03   -4.34948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93119e+03    1.44300e+05    7.39707e+05   -4.11978e+04   -5.34799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49051e+04   -4.42386e+06    8.54466e+05   -3.56940e+06   -3.57884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09086e+02   -2.02756e+02    2.20516e+01    4.64897e-06

           Step           Time
       42150000    84300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44272e+03    2.51356e+04    1.71335e+04    1.54125e+03   -4.33865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03185e+03    1.44047e+05    7.41072e+05   -4.12293e+04   -5.34926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47495e+04   -4.42367e+06    8.57408e+05   -3.56626e+06   -3.57866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10151e+02   -2.03066e+02    5.65667e+01    4.62931e-06

           Step           Time
       42155000    84310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32581e+03    2.50878e+04    1.70665e+04    1.55917e+03   -4.27431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93424e+03    1.44490e+05    7.39167e+05   -4.11902e+04   -5.34904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45834e+04   -4.42530e+06    8.59795e+05   -3.56550e+06   -3.57846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11014e+02   -2.02681e+02   -1.26328e+01    4.73416e-06

           Step           Time
       42160000    84320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97447e+03    2.51778e+04    1.69582e+04    1.51505e+03   -4.26651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93912e+03    1.44141e+05    7.37785e+05   -4.12480e+04   -5.34574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46143e+04   -4.42415e+06    8.59295e+05   -3.56486e+06   -3.57827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10833e+02   -2.03250e+02    2.79776e+01    4.66663e-06

           Step           Time
       42165000    84330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10528e+03    2.53154e+04    1.69719e+04    1.51564e+03   -4.24403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94505e+03    1.44163e+05    7.42826e+05   -4.13056e+04   -5.35598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46559e+04   -4.42903e+06    8.58576e+05   -3.57045e+06   -3.57808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10573e+02   -2.03817e+02    8.30746e+01    4.65788e-06

Writing checkpoint, step 42166200 at Tue Apr  2 12:00:13 2024


           Step           Time
       42170000    84340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00966e+03    2.50323e+04    1.70345e+04    1.53132e+03   -4.29809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06115e+03    1.44646e+05    7.36951e+05   -4.12261e+04   -5.34878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46224e+04   -4.42741e+06    8.56283e+05   -3.57113e+06   -3.57784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09744e+02   -2.03035e+02   -1.54605e+01    4.70300e-06

           Step           Time
       42175000    84350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22842e+03    2.51261e+04    1.69560e+04    1.62413e+03   -4.26181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87582e+03    1.45179e+05    7.38665e+05   -4.12159e+04   -5.34824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46379e+04   -4.42442e+06    8.55406e+05   -3.56902e+06   -3.57766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09427e+02   -2.02934e+02   -1.33679e+01    4.61781e-06

           Step           Time
       42180000    84360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10035e+03    2.48599e+04    1.70555e+04    1.59689e+03   -4.21288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99290e+03    1.44583e+05    7.38013e+05   -4.11818e+04   -5.34605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47110e+04   -4.42353e+06    8.56585e+05   -3.56694e+06   -3.57747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.02599e+02   -2.76721e+01    4.76061e-06

           Step           Time
       42185000    84370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00082e+03    2.51147e+04    1.69531e+04    1.53055e+03   -4.19609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88769e+03    1.44481e+05    7.35214e+05   -4.12304e+04   -5.34679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46655e+04   -4.42737e+06    8.56533e+05   -3.57084e+06   -3.57730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.03077e+02   -5.88437e+01    4.65670e-06

           Step           Time
       42190000    84380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13042e+03    2.50948e+04    1.70656e+04    1.64744e+03   -4.28489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94065e+03    1.44300e+05    7.43205e+05   -4.11752e+04   -5.35339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46131e+04   -4.42586e+06    8.56038e+05   -3.56982e+06   -3.57703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.02534e+02    2.85526e+01    4.77104e-06

           Step           Time
       42195000    84390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18593e+03    2.49413e+04    1.71750e+04    1.51161e+03   -4.37612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02509e+03    1.44588e+05    7.39654e+05   -4.11947e+04   -5.34604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47013e+04   -4.42183e+06    8.56409e+05   -3.56542e+06   -3.57682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.02726e+02    2.76930e+01    4.75783e-06

           Step           Time
       42200000    84400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30542e+03    2.50708e+04    1.69125e+04    1.62392e+03   -4.17764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91286e+03    1.44636e+05    7.41422e+05   -4.13093e+04   -5.35662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47868e+04   -4.43043e+06    8.57210e+05   -3.57322e+06   -3.57658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10079e+02   -2.03854e+02    3.13156e+01    4.60140e-06

           Step           Time
       42205000    84410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00973e+03    2.50575e+04    1.72171e+04    1.55251e+03   -4.46623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89477e+03    1.44736e+05    7.38280e+05   -4.12820e+04   -5.35021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46928e+04   -4.42752e+06    8.56865e+05   -3.57065e+06   -3.57637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09954e+02   -2.03585e+02   -6.83783e+00    4.64911e-06

           Step           Time
       42210000    84420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11172e+03    2.50661e+04    1.70868e+04    1.52339e+03   -4.33515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12939e+03    1.44326e+05    7.37937e+05   -4.11921e+04   -5.34520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48156e+04   -4.42273e+06    8.56336e+05   -3.56639e+06   -3.57614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.02700e+02   -1.70377e+01    4.58498e-06

           Step           Time
       42215000    84430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32025e+03    2.49640e+04    1.69645e+04    1.61552e+03   -4.30332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97114e+03    1.44373e+05    7.38030e+05   -4.12149e+04   -5.34936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47367e+04   -4.42691e+06    8.57599e+05   -3.56931e+06   -3.57607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10220e+02   -2.02924e+02   -3.77466e+01    4.70469e-06

           Step           Time
       42220000    84440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41422e+03    2.50930e+04    1.71006e+04    1.56816e+03   -4.16623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82335e+03    1.44275e+05    7.36142e+05   -4.12420e+04   -5.34968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45600e+04   -4.42911e+06    8.59011e+05   -3.57010e+06   -3.57587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10731e+02   -2.03191e+02   -7.14660e+01    4.71714e-06

           Step           Time
       42225000    84450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19643e+03    2.50291e+04    1.69515e+04    1.60552e+03   -4.27962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94019e+03    1.44629e+05    7.40156e+05   -4.12447e+04   -5.35241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46826e+04   -4.42774e+06    8.59106e+05   -3.56863e+06   -3.57567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10765e+02   -2.03217e+02    5.36137e+00    4.68928e-06

           Step           Time
       42230000    84460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96950e+03    2.49410e+04    1.71443e+04    1.59064e+03   -4.26004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00026e+03    1.44716e+05    7.41512e+05   -4.12450e+04   -5.35221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45986e+04   -4.42625e+06    8.59382e+05   -3.56686e+06   -3.57545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10865e+02   -2.03221e+02    4.54378e+01    4.81540e-06

           Step           Time
       42235000    84470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21594e+03    2.51435e+04    1.70611e+04    1.67216e+03   -4.26939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89846e+03    1.44347e+05    7.38873e+05   -4.11908e+04   -5.35159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46329e+04   -4.42820e+06    8.55538e+05   -3.57267e+06   -3.57514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.02688e+02   -5.56200e+01    4.61151e-06

           Step           Time
       42240000    84480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26567e+03    2.49566e+04    1.70600e+04    1.47044e+03   -4.32044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84637e+03    1.44526e+05    7.40768e+05   -4.12408e+04   -5.35395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45570e+04   -4.42906e+06    8.56506e+05   -3.57256e+06   -3.57496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.03179e+02   -4.59998e+00    4.81015e-06

           Step           Time
       42245000    84490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37278e+03    2.51774e+04    1.71229e+04    1.53663e+03   -4.24018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85429e+03    1.44231e+05    7.37812e+05   -4.12256e+04   -5.34736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46207e+04   -4.42510e+06    8.55649e+05   -3.56945e+06   -3.57478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.03029e+02   -2.13522e+01    4.81811e-06

           Step           Time
       42250000    84500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15450e+03    2.51355e+04    1.69015e+04    1.52075e+03   -4.21114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17726e+03    1.44590e+05    7.36692e+05   -4.12347e+04   -5.34784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48894e+04   -4.42623e+06    8.58641e+05   -3.56759e+06   -3.57460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10597e+02   -2.03119e+02   -2.07513e+01    4.65924e-06

           Step           Time
       42255000    84510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13833e+03    2.52389e+04    1.69030e+04    1.48588e+03   -4.26102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94526e+03    1.44615e+05    7.42478e+05   -4.12618e+04   -5.35592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46602e+04   -4.42898e+06    8.58092e+05   -3.57089e+06   -3.57441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10398e+02   -2.03386e+02    5.85442e+01    4.60929e-06

           Step           Time
       42260000    84520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09463e+03    2.52353e+04    1.70211e+04    1.55122e+03   -4.38487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89004e+03    1.44090e+05    7.40736e+05   -4.11609e+04   -5.34887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45885e+04   -4.42421e+06    8.55260e+05   -3.56895e+06   -3.57419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09374e+02   -2.02393e+02    1.01846e+01    4.69280e-06

           Step           Time
       42265000    84530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19524e+03    2.48655e+04    1.69659e+04    1.62419e+03   -4.35255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96650e+03    1.44814e+05    7.38513e+05   -4.11621e+04   -5.35007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44787e+04   -4.42716e+06    8.54905e+05   -3.57226e+06   -3.57402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.02405e+02   -1.18563e+01    4.82990e-06

           Step           Time
       42270000    84540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97924e+03    2.50814e+04    1.70940e+04    1.42553e+03   -4.31860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01222e+03    1.44203e+05    7.40273e+05   -4.11637e+04   -5.35097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47228e+04   -4.42666e+06    8.56680e+05   -3.56998e+06   -3.57380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.02421e+02    1.73661e+01    4.65328e-06

           Step           Time
       42275000    84550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63512e+03    2.48169e+04    1.70114e+04    1.64704e+03   -4.30586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81823e+03    1.44384e+05    7.37499e+05   -4.11584e+04   -5.34564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45614e+04   -4.42373e+06    8.57271e+05   -3.56646e+06   -3.57361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10101e+02   -2.02369e+02   -4.13731e+01    4.68082e-06

           Step           Time
       42280000    84560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23912e+03    2.51646e+04    1.72207e+04    1.52588e+03   -4.37301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04688e+03    1.44114e+05    7.34178e+05   -4.12196e+04   -5.34415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45205e+04   -4.42573e+06    8.57966e+05   -3.56776e+06   -3.57341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.02971e+02   -1.04178e+02    4.65962e-06

           Step           Time
       42285000    84570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32884e+03    2.54361e+04    1.69804e+04    1.53577e+03   -4.27415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92430e+03    1.44252e+05    7.37931e+05   -4.11562e+04   -5.34785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48033e+04   -4.42509e+06    8.57797e+05   -3.56729e+06   -3.57325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.02347e+02   -5.09814e+01    4.78784e-06

           Step           Time
       42290000    84580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95597e+03    2.48393e+04    1.71474e+04    1.59928e+03   -4.26214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00793e+03    1.44358e+05    7.40153e+05   -4.11805e+04   -5.35096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49976e+04   -4.42634e+06    8.57228e+05   -3.56911e+06   -3.57301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.02586e+02   -2.51513e+01    4.73040e-06

           Step           Time
       42295000    84590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40523e+03    2.52476e+04    1.71268e+04    1.52056e+03   -4.29689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.74841e+03    1.44228e+05    7.37361e+05   -4.11923e+04   -5.34716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45087e+04   -4.42551e+06    8.59027e+05   -3.56648e+06   -3.57287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10736e+02   -2.02702e+02   -4.63900e+01    4.83299e-06

           Step           Time
       42300000    84600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93643e+03    2.55663e+04    1.69220e+04    1.47000e+03   -4.29820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05183e+03    1.43706e+05    7.39966e+05   -4.12599e+04   -5.34949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45699e+04   -4.42586e+06    8.54208e+05   -3.57165e+06   -3.57262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08993e+02   -2.03367e+02    1.76118e+01    4.78333e-06

           Step           Time
       42305000    84610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47019e+03    2.49955e+04    1.71032e+04    1.53355e+03   -4.39037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97083e+03    1.44396e+05    7.37379e+05   -4.12267e+04   -5.34686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47805e+04   -4.42484e+06    8.58132e+05   -3.56671e+06   -3.57239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10413e+02   -2.03040e+02   -1.72033e+01    4.69291e-06

           Step           Time
       42310000    84620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31736e+03    2.54885e+04    1.69008e+04    1.49752e+03   -4.38226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96989e+03    1.43879e+05    7.40420e+05   -4.12848e+04   -5.35252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46394e+04   -4.42808e+06    8.57278e+05   -3.57080e+06   -3.57214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10104e+02   -2.03612e+02    5.15995e+01    4.66985e-06

           Step           Time
       42315000    84630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22117e+03    2.49729e+04    1.70483e+04    1.57518e+03   -4.33976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03726e+03    1.44587e+05    7.37789e+05   -4.11613e+04   -5.35213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48880e+04   -4.42952e+06    8.57130e+05   -3.57239e+06   -3.57195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10050e+02   -2.02397e+02   -7.70735e+01    4.62917e-06

           Step           Time
       42320000    84640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17813e+03    2.54109e+04    1.70544e+04    1.56221e+03   -4.46263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85758e+03    1.44082e+05    7.36399e+05   -4.11953e+04   -5.34678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44565e+04   -4.42644e+06    8.62200e+05   -3.56423e+06   -3.57182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11884e+02   -2.02732e+02   -6.44126e+01    4.67091e-06

           Step           Time
       42325000    84650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29423e+03    2.49391e+04    1.70613e+04    1.54029e+03   -4.34114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99526e+03    1.44173e+05    7.41013e+05   -4.12048e+04   -5.35285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43594e+04   -4.42802e+06    8.55934e+05   -3.57209e+06   -3.57159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09618e+02   -2.02825e+02    1.41728e+01    4.75445e-06

           Step           Time
       42330000    84660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15778e+03    2.50968e+04    1.71059e+04    1.45933e+03   -4.31510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90633e+03    1.44390e+05    7.38450e+05   -4.12191e+04   -5.34770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45293e+04   -4.42514e+06    8.56457e+05   -3.56868e+06   -3.57146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.02966e+02    1.06704e+01    4.67583e-06

           Step           Time
       42335000    84670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07556e+03    2.48539e+04    1.69885e+04    1.40563e+03   -4.31268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02865e+03    1.44819e+05    7.41989e+05   -4.12920e+04   -5.35465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45303e+04   -4.42857e+06    8.56833e+05   -3.57173e+06   -3.57121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09943e+02   -2.03683e+02    9.17882e+01    4.66691e-06

           Step           Time
       42340000    84680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29560e+03    2.52801e+04    1.69937e+04    1.49474e+03   -4.32552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91368e+03    1.44360e+05    7.34354e+05   -4.12239e+04   -5.34296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46286e+04   -4.42419e+06    8.53816e+05   -3.57037e+06   -3.57092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08851e+02   -2.03013e+02   -5.82851e+01    4.69967e-06

           Step           Time
       42345000    84690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30514e+03    2.51985e+04    1.72362e+04    1.51733e+03   -4.36485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83733e+03    1.44505e+05    7.38101e+05   -4.12653e+04   -5.35036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47529e+04   -4.42754e+06    8.55818e+05   -3.57172e+06   -3.57079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09575e+02   -2.03421e+02   -3.76933e+01    4.67927e-06

           Step           Time
       42350000    84700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45080e+03    2.52637e+04    1.71327e+04    1.50768e+03   -4.40043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91967e+03    1.44343e+05    7.41790e+05   -4.12284e+04   -5.35002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47606e+04   -4.42348e+06    8.54796e+05   -3.56868e+06   -3.57052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09206e+02   -2.03057e+02    5.27859e+01    4.77337e-06

           Step           Time
       42355000    84710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43971e+03    2.46954e+04    1.70748e+04    1.53022e+03   -4.45840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82419e+03    1.43918e+05    7.40750e+05   -4.12275e+04   -5.35027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44391e+04   -4.42628e+06    8.54498e+05   -3.57178e+06   -3.57033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09098e+02   -2.03049e+02    5.23843e+00    4.78554e-06

           Step           Time
       42360000    84720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09126e+03    2.48618e+04    1.72721e+04    1.59445e+03   -4.37064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87507e+03    1.43782e+05    7.36260e+05   -4.11778e+04   -5.34532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47551e+04   -4.42537e+06    8.59303e+05   -3.56607e+06   -3.57020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10836e+02   -2.02560e+02   -6.15912e+01    4.93846e-06

           Step           Time
       42365000    84730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43086e+03    2.53252e+04    1.72368e+04    1.44213e+03   -4.47077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95596e+03    1.44430e+05    7.43164e+05   -4.12634e+04   -5.35578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47111e+04   -4.42782e+06    8.56462e+05   -3.57136e+06   -3.56989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.03401e+02    5.00547e+01    4.73870e-06

           Step           Time
       42370000    84740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39787e+03    2.48043e+04    1.72352e+04    1.54759e+03   -4.53780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89510e+03    1.44101e+05    7.34455e+05   -4.11916e+04   -5.34069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45920e+04   -4.42239e+06    8.56668e+05   -3.56573e+06   -3.56974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09883e+02   -2.02695e+02   -7.28539e+01    4.74349e-06

           Step           Time
       42375000    84750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19293e+03    2.50269e+04    1.70707e+04    1.45527e+03   -4.40599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92528e+03    1.44367e+05    7.38208e+05   -4.11909e+04   -5.34854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48007e+04   -4.42609e+06    8.55404e+05   -3.57069e+06   -3.56954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09426e+02   -2.02688e+02   -3.96810e+01    4.85346e-06

           Step           Time
       42380000    84760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06488e+03    2.52310e+04    1.71857e+04    1.58184e+03   -4.33303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84121e+03    1.44216e+05    7.41513e+05   -4.12293e+04   -5.35164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47517e+04   -4.42582e+06    8.57218e+05   -3.56860e+06   -3.56933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.03066e+02    4.43273e+01    4.77030e-06

Writing checkpoint, step 42384700 at Tue Apr  2 12:15:13 2024


           Step           Time
       42385000    84770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11508e+03    2.53432e+04    1.73019e+04    1.54001e+03   -4.37382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94084e+03    1.44382e+05    7.40491e+05   -4.12685e+04   -5.35237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46532e+04   -4.42724e+06    8.56584e+05   -3.57066e+06   -3.56915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.03452e+02    2.03431e+01    4.85642e-06

           Step           Time
       42390000    84780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48541e+03    2.47712e+04    1.71984e+04    1.60909e+03   -4.40541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93165e+03    1.44190e+05    7.38870e+05   -4.12271e+04   -5.34825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47749e+04   -4.42505e+06    8.56809e+05   -3.56824e+06   -3.56899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09934e+02   -2.03045e+02    6.18877e+00    4.77738e-06

           Step           Time
       42395000    84790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31284e+03    2.51621e+04    1.71373e+04    1.66982e+03   -4.33832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00195e+03    1.43928e+05    7.40284e+05   -4.12754e+04   -5.35155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48285e+04   -4.42684e+06    8.57372e+05   -3.56947e+06   -3.56880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10138e+02   -2.03520e+02    2.84774e+01    4.73900e-06

           Step           Time
       42400000    84800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12981e+03    2.47022e+04    1.70655e+04    1.53769e+03   -4.32040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01732e+03    1.44296e+05    7.34436e+05   -4.12736e+04   -5.34650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45082e+04   -4.42840e+06    8.54993e+05   -3.57341e+06   -3.56852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09277e+02   -2.03502e+02   -6.30283e+01    4.68398e-06

           Step           Time
       42405000    84810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04361e+03    2.50056e+04    1.70860e+04    1.60280e+03   -4.26682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04417e+03    1.43865e+05    7.42352e+05   -4.11878e+04   -5.35144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47840e+04   -4.42511e+06    8.57776e+05   -3.56734e+06   -3.56839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.02658e+02    3.97178e+01    4.68206e-06

           Step           Time
       42410000    84820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13697e+03    2.49715e+04    1.69124e+04    1.60504e+03   -4.24604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15267e+03    1.43824e+05    7.40017e+05   -4.12004e+04   -5.34754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46052e+04   -4.42376e+06    8.55961e+05   -3.56780e+06   -3.56815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09627e+02   -2.02781e+02    3.66601e+01    4.75817e-06

           Step           Time
       42415000    84830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99046e+03    2.53544e+04    1.69001e+04    1.57367e+03   -4.37722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91699e+03    1.44340e+05    7.44706e+05   -4.12092e+04   -5.35844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45342e+04   -4.42971e+06    8.58278e+05   -3.57143e+06   -3.56794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10465e+02   -2.02868e+02    7.59613e+01    4.80579e-06

           Step           Time
       42420000    84840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45849e+03    2.49340e+04    1.72039e+04    1.55166e+03   -4.34007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90241e+03    1.44568e+05    7.39768e+05   -4.12450e+04   -5.34987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46760e+04   -4.42539e+06    8.56125e+05   -3.56926e+06   -3.56773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09687e+02   -2.03220e+02    4.35553e+00    4.72990e-06

           Step           Time
       42425000    84850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45528e+03    2.54567e+04    1.71148e+04    1.57352e+03   -4.41210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96912e+03    1.44867e+05    7.39460e+05   -4.11874e+04   -5.35003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45927e+04   -4.42514e+06    8.61824e+05   -3.56332e+06   -3.56752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11748e+02   -2.02654e+02   -4.78363e-01    4.88491e-06

           Step           Time
       42430000    84860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12525e+03    2.50989e+04    1.72103e+04    1.59365e+03   -4.45915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96344e+03    1.44045e+05    7.37701e+05   -4.12070e+04   -5.34579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47427e+04   -4.42398e+06    8.55713e+05   -3.56826e+06   -3.56732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09538e+02   -2.02847e+02   -2.00726e+01    4.78970e-06

           Step           Time
       42435000    84870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98585e+03    2.50852e+04    1.70302e+04    1.49284e+03   -4.38754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86354e+03    1.44545e+05    7.40643e+05   -4.12499e+04   -5.34822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47194e+04   -4.42349e+06    8.57619e+05   -3.56587e+06   -3.56718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10227e+02   -2.03269e+02    7.09232e+01    4.84101e-06

           Step           Time
       42440000    84880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.65939e+03    2.51533e+04    1.71574e+04    1.50279e+03   -4.40571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96551e+03    1.44113e+05    7.37431e+05   -4.12250e+04   -5.34874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46145e+04   -4.42777e+06    8.56768e+05   -3.57100e+06   -3.56696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.03024e+02   -1.28892e+01    4.84356e-06

           Step           Time
       42445000    84890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05946e+03    2.51321e+04    1.69852e+04    1.53689e+03   -4.36591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91686e+03    1.44064e+05    7.37736e+05   -4.11603e+04   -5.34882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48429e+04   -4.42708e+06    8.54778e+05   -3.57230e+06   -3.56676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09199e+02   -2.02387e+02   -5.99504e+01    4.92324e-06

           Step           Time
       42450000    84900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30716e+03    2.51169e+04    1.69914e+04    1.61324e+03   -4.35815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84738e+03    1.43988e+05    7.40271e+05   -4.12312e+04   -5.35337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48202e+04   -4.42901e+06    8.60638e+05   -3.56837e+06   -3.56661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11319e+02   -2.03085e+02   -4.05622e+01    4.83081e-06

           Step           Time
       42455000    84910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36206e+03    2.53849e+04    1.70870e+04    1.49706e+03   -4.34791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82071e+03    1.43889e+05    7.40422e+05   -4.12638e+04   -5.35012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44679e+04   -4.42581e+06    8.54683e+05   -3.57112e+06   -3.56633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09165e+02   -2.03406e+02    2.58579e+01    4.77294e-06

           Step           Time
       42460000    84920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12575e+03    2.53869e+04    1.70967e+04    1.60323e+03   -4.37155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02170e+03    1.44455e+05    7.39951e+05   -4.11752e+04   -5.34767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46670e+04   -4.42291e+06    8.57338e+05   -3.56557e+06   -3.56618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.02534e+02    8.37625e+00    4.86280e-06

           Step           Time
       42465000    84930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29237e+03    2.51580e+04    1.69293e+04    1.56380e+03   -4.34895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81588e+03    1.44273e+05    7.39543e+05   -4.11953e+04   -5.34971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45731e+04   -4.42611e+06    8.57019e+05   -3.56909e+06   -3.56599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10010e+02   -2.02732e+02   -2.61788e+01    4.80548e-06

           Step           Time
       42470000    84940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29014e+03    2.54414e+04    1.72256e+04    1.60015e+03   -4.45991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80058e+03    1.43600e+05    7.39653e+05   -4.12351e+04   -5.34660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45646e+04   -4.42312e+06    8.57937e+05   -3.56519e+06   -3.56578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.03124e+02    2.25635e+00    4.83037e-06

           Step           Time
       42475000    84950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93133e+03    2.57216e+04    1.70407e+04    1.53090e+03   -4.29874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99767e+03    1.43883e+05    7.36465e+05   -4.12129e+04   -5.34416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44914e+04   -4.42361e+06    8.59712e+05   -3.56389e+06   -3.56565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10984e+02   -2.02905e+02   -8.46944e+00    4.90660e-06

           Step           Time
       42480000    84960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09934e+03    2.53522e+04    1.70484e+04    1.57240e+03   -4.25941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03610e+03    1.44205e+05    7.35410e+05   -4.11871e+04   -5.34478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46187e+04   -4.42488e+06    8.58313e+05   -3.56657e+06   -3.56542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10478e+02   -2.02651e+02   -3.73876e+01    4.80931e-06

           Step           Time
       42485000    84970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90015e+03    2.46896e+04    1.70862e+04    1.54491e+03   -4.34233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10461e+03    1.44882e+05    7.37591e+05   -4.11268e+04   -5.34641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46319e+04   -4.42445e+06    8.54324e+05   -3.57013e+06   -3.56517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09035e+02   -2.02059e+02   -2.94843e+01    4.82426e-06

           Step           Time
       42490000    84980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43936e+03    2.49248e+04    1.69533e+04    1.59317e+03   -4.34684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93579e+03    1.44180e+05    7.40066e+05   -4.12245e+04   -5.34838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47287e+04   -4.42413e+06    8.56575e+05   -3.56755e+06   -3.56494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.03019e+02    2.88583e+00    4.83142e-06

           Step           Time
       42495000    84990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98189e+03    2.51251e+04    1.71112e+04    1.66410e+03   -4.37476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01195e+03    1.44485e+05    7.37203e+05   -4.12102e+04   -5.34468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45552e+04   -4.42313e+06    8.58112e+05   -3.56502e+06   -3.56480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10405e+02   -2.02878e+02    1.64390e+01    4.70619e-06

           Step           Time
       42500000    85000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16316e+03    2.48013e+04    1.72377e+04    1.48884e+03   -4.45679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81929e+03    1.43889e+05    7.37614e+05   -4.12426e+04   -5.35113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45343e+04   -4.43028e+06    8.54904e+05   -3.57538e+06   -3.56462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09245e+02   -2.03197e+02   -4.73318e+01    4.64448e-06

           Step           Time
       42505000    85010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27783e+03    2.53871e+04    1.72316e+04    1.58808e+03   -4.24443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80525e+03    1.43908e+05    7.36700e+05   -4.12399e+04   -5.34685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48140e+04   -4.42562e+06    8.57012e+05   -3.56861e+06   -3.56434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.03170e+02   -7.50602e+01    4.70749e-06

           Step           Time
       42510000    85020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19059e+03    2.49005e+04    1.69018e+04    1.54465e+03   -4.24900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87777e+03    1.44022e+05    7.41006e+05   -4.11560e+04   -5.35229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47818e+04   -4.42747e+06    8.58900e+05   -3.56857e+06   -3.56418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10690e+02   -2.02346e+02   -2.77143e+01    4.77131e-06

           Step           Time
       42515000    85030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34237e+03    2.47652e+04    1.70659e+04    1.50271e+03   -4.22667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97594e+03    1.43972e+05    7.35130e+05   -4.12607e+04   -5.34538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46999e+04   -4.42641e+06    8.56234e+05   -3.57018e+06   -3.56403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09726e+02   -2.03375e+02   -7.12891e+01    4.82903e-06

           Step           Time
       42520000    85040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20961e+03    2.54747e+04    1.72045e+04    1.58146e+03   -4.13765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93923e+03    1.43906e+05    7.35855e+05   -4.12319e+04   -5.34419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46810e+04   -4.42371e+06    8.55419e+05   -3.56829e+06   -3.56374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09431e+02   -2.03092e+02   -4.23679e+01    4.82713e-06

           Step           Time
       42525000    85050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33793e+03    2.49627e+04    1.73592e+04    1.55179e+03   -4.28972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04561e+03    1.43767e+05    7.39699e+05   -4.12595e+04   -5.34994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46127e+04   -4.42615e+06    8.55347e+05   -3.57081e+06   -3.56358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09405e+02   -2.03364e+02    6.81299e+00    4.79112e-06

           Step           Time
       42530000    85060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25048e+03    2.51069e+04    1.68339e+04    1.64305e+03   -4.29906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96037e+03    1.43885e+05    7.42374e+05   -4.12181e+04   -5.35599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47516e+04   -4.42970e+06    8.57183e+05   -3.57252e+06   -3.56338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.02956e+02    4.02914e+01    4.87703e-06

           Step           Time
       42535000    85070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32622e+03    2.48954e+04    1.71398e+04    1.55617e+03   -4.31129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97024e+03    1.44657e+05    7.41678e+05   -4.12789e+04   -5.35077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43436e+04   -4.42480e+06    8.57724e+05   -3.56707e+06   -3.56314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.03554e+02    3.69861e+01    4.92628e-06

           Step           Time
       42540000    85080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24590e+03    2.53350e+04    1.69629e+04    1.51503e+03   -4.32397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96804e+03    1.43903e+05    7.43596e+05   -4.11991e+04   -5.35252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45650e+04   -4.42495e+06    8.57935e+05   -3.56701e+06   -3.56301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.02769e+02    8.00765e+01    4.81594e-06

           Step           Time
       42545000    85090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46558e+03    2.51078e+04    1.72001e+04    1.53022e+03   -4.36456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94972e+03    1.43936e+05    7.37636e+05   -4.12246e+04   -5.34970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49151e+04   -4.42755e+06    8.55952e+05   -3.57159e+06   -3.56278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09624e+02   -2.03020e+02   -4.21115e+01    4.84692e-06

           Step           Time
       42550000    85100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34497e+03    2.48359e+04    1.71746e+04    1.48139e+03   -4.28735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85536e+03    1.43867e+05    7.39258e+05   -4.12520e+04   -5.35642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43564e+04   -4.43378e+06    8.55651e+05   -3.57813e+06   -3.56255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09515e+02   -2.03289e+02   -5.27930e+01    4.77874e-06

           Step           Time
       42555000    85110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38552e+03    2.48654e+04    1.70754e+04    1.48155e+03   -4.46463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92402e+03    1.43585e+05    7.37875e+05   -4.12470e+04   -5.34848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45214e+04   -4.42748e+06    8.58624e+05   -3.56885e+06   -3.56241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10591e+02   -2.03240e+02   -3.49934e+01    4.91279e-06

           Step           Time
       42560000    85120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24616e+03    2.51868e+04    1.70644e+04    1.58127e+03   -4.15213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93716e+03    1.43876e+05    7.38501e+05   -4.12489e+04   -5.34807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45601e+04   -4.42552e+06    8.56653e+05   -3.56887e+06   -3.56218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.03259e+02   -2.57033e+01    4.82476e-06

           Step           Time
       42565000    85130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18807e+03    2.53827e+04    1.70790e+04    1.61044e+03   -4.32430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90004e+03    1.43906e+05    7.39141e+05   -4.12382e+04   -5.34635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47409e+04   -4.42296e+06    8.58800e+05   -3.56416e+06   -3.56197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10654e+02   -2.03154e+02    2.21541e+01    4.81146e-06

           Step           Time
       42570000    85140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32647e+03    2.51976e+04    1.69735e+04    1.57678e+03   -4.25899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99782e+03    1.43684e+05    7.35157e+05   -4.12291e+04   -5.34303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44903e+04   -4.42411e+06    8.57090e+05   -3.56702e+06   -3.56179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.03064e+02   -4.78592e+01    4.94068e-06

           Step           Time
       42575000    85150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29971e+03    2.56931e+04    1.70941e+04    1.59189e+03   -4.33086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89498e+03    1.43892e+05    7.38655e+05   -4.11899e+04   -5.34759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46314e+04   -4.42436e+06    8.61266e+05   -3.56309e+06   -3.56154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11546e+02   -2.02679e+02   -3.11098e+01    4.90208e-06

           Step           Time
       42580000    85160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97250e+03    2.48993e+04    1.70511e+04    1.50099e+03   -4.26247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94060e+03    1.44247e+05    7.39074e+05   -4.12188e+04   -5.34919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47350e+04   -4.42625e+06    8.58501e+05   -3.56775e+06   -3.56146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.02963e+02   -9.40611e+00    4.81527e-06

           Step           Time
       42585000    85170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29070e+03    2.50183e+04    1.70250e+04    1.54819e+03   -4.32935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04558e+03    1.44089e+05    7.37378e+05   -4.12262e+04   -5.34635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45614e+04   -4.42495e+06    8.55341e+05   -3.56960e+06   -3.56112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.03036e+02   -2.57554e+01    4.66860e-06

           Step           Time
       42590000    85180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09292e+03    2.49762e+04    1.71360e+04    1.56674e+03   -4.30164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93248e+03    1.44320e+05    7.36888e+05   -4.12162e+04   -5.34467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45076e+04   -4.42376e+06    8.57291e+05   -3.56647e+06   -3.56101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.02937e+02   -1.61402e+01    4.93383e-06

           Step           Time
       42595000    85190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16324e+03    2.49624e+04    1.73519e+04    1.61892e+03   -4.16412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88482e+03    1.43602e+05    7.37618e+05   -4.12845e+04   -5.35234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44239e+04   -4.43116e+06    8.56371e+05   -3.57479e+06   -3.56078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09776e+02   -2.03610e+02   -4.54978e+01    4.79632e-06

           Step           Time
       42600000    85200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95929e+03    2.49310e+04    1.70377e+04    1.57177e+03   -4.37027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90271e+03    1.44475e+05    7.37797e+05   -4.12068e+04   -5.34824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43810e+04   -4.42676e+06    8.54751e+05   -3.57201e+06   -3.56058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09189e+02   -2.02845e+02   -3.31556e+01    4.83870e-06

Writing checkpoint, step 42600200 at Tue Apr  2 12:30:13 2024


           Step           Time
       42605000    85210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26162e+03    2.53781e+04    1.69592e+04    1.59290e+03   -4.38772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92194e+03    1.43799e+05    7.42651e+05   -4.12335e+04   -5.35070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48192e+04   -4.42394e+06    8.56246e+05   -3.56769e+06   -3.56035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09730e+02   -2.03108e+02    5.86354e+01    4.87374e-06

           Step           Time
       42610000    85220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20324e+03    2.52369e+04    1.68769e+04    1.54367e+03   -4.35586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88603e+03    1.43824e+05    7.39129e+05   -4.12645e+04   -5.34696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47265e+04   -4.42415e+06    8.56996e+05   -3.56715e+06   -3.56019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10002e+02   -2.03413e+02    2.06219e+01    4.77420e-06

           Step           Time
       42615000    85230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89715e+03    2.52290e+04    1.73534e+04    1.63168e+03   -4.44559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06954e+03    1.43802e+05    7.42118e+05   -4.11815e+04   -5.35446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46589e+04   -4.42833e+06    8.55705e+05   -3.57263e+06   -3.55994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09535e+02   -2.02596e+02    3.49655e+01    4.61266e-06

           Step           Time
       42620000    85240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.70807e+03    2.53553e+04    1.71959e+04    1.56667e+03   -4.39531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10310e+03    1.43487e+05    7.39693e+05   -4.12247e+04   -5.35084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47170e+04   -4.42763e+06    8.57240e+05   -3.57039e+06   -3.55977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10090e+02   -2.03021e+02   -3.25691e+00    4.73393e-06

           Step           Time
       42625000    85250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19813e+03    2.52612e+04    1.70051e+04    1.48475e+03   -4.32809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84243e+03    1.43183e+05    7.40108e+05   -4.12498e+04   -5.35317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45540e+04   -4.43011e+06    8.55917e+05   -3.57419e+06   -3.55958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.03268e+02   -1.96186e+01    4.66432e-06

           Step           Time
       42630000    85260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14355e+03    2.51092e+04    1.69786e+04    1.54701e+03   -4.33597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86762e+03    1.43306e+05    7.38255e+05   -4.12239e+04   -5.34773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44167e+04   -4.42667e+06    8.55102e+05   -3.57157e+06   -3.55939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09316e+02   -2.03013e+02   -2.52274e+01    4.78477e-06

           Step           Time
       42635000    85270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11399e+03    2.50209e+04    1.70591e+04    1.55744e+03   -4.29901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00723e+03    1.43514e+05    7.40626e+05   -4.12334e+04   -5.34999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49820e+04   -4.42564e+06    8.54736e+05   -3.57090e+06   -3.55920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09184e+02   -2.03107e+02    2.14902e+01    4.69170e-06

           Step           Time
       42640000    85280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52594e+03    2.49075e+04    1.71123e+04    1.55099e+03   -4.27284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85604e+03    1.43276e+05    7.43262e+05   -4.12863e+04   -5.35474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48880e+04   -4.42792e+06    8.59826e+05   -3.56810e+06   -3.55899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11025e+02   -2.03627e+02    3.50531e+01    4.71722e-06

           Step           Time
       42645000    85290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28681e+03    2.48097e+04    1.70421e+04    1.56268e+03   -4.33632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93658e+03    1.43202e+05    7.37121e+05   -4.12025e+04   -5.34454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47628e+04   -4.42435e+06    8.55883e+05   -3.56847e+06   -3.55885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.02802e+02   -5.16325e+01    4.76643e-06

           Step           Time
       42650000    85300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10566e+03    2.49497e+04    1.71349e+04    1.53623e+03   -4.29902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87498e+03    1.43914e+05    7.38714e+05   -4.11958e+04   -5.35042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47130e+04   -4.42797e+06    8.58488e+05   -3.56949e+06   -3.55865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.02737e+02   -3.41991e+01    4.78044e-06

           Step           Time
       42655000    85310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10998e+03    2.51344e+04    1.69455e+04    1.56329e+03   -4.21861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99623e+03    1.43450e+05    7.42330e+05   -4.12500e+04   -5.35437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46453e+04   -4.42866e+06    8.56716e+05   -3.57194e+06   -3.55840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09900e+02   -2.03269e+02    5.41459e+01    4.74673e-06

           Step           Time
       42660000    85320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.74292e+03    2.51497e+04    1.71145e+04    1.58562e+03   -4.32933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92304e+03    1.43233e+05    7.40879e+05   -4.11894e+04   -5.34694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49820e+04   -4.42185e+06    8.55993e+05   -3.56586e+06   -3.55815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.02673e+02    6.88718e+00    4.68153e-06

           Step           Time
       42665000    85330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51802e+03    2.53338e+04    1.69189e+04    1.55914e+03   -4.23526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82243e+03    1.43814e+05    7.37971e+05   -4.12185e+04   -5.34337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47486e+04   -4.42114e+06    8.57419e+05   -3.56372e+06   -3.55798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.02960e+02   -2.06664e+01    4.82755e-06

           Step           Time
       42670000    85340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08653e+03    2.48561e+04    1.70524e+04    1.50559e+03   -4.37551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98510e+03    1.43962e+05    7.40052e+05   -4.12631e+04   -5.35361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44258e+04   -4.43032e+06    8.56682e+05   -3.57364e+06   -3.55773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.03399e+02    1.88588e+01    4.69768e-06

           Step           Time
       42675000    85350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96165e+03    2.51486e+04    1.68842e+04    1.58105e+03   -4.34360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11200e+03    1.43838e+05    7.36230e+05   -4.11659e+04   -5.34496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45433e+04   -4.42517e+06    8.55628e+05   -3.56954e+06   -3.55756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.02443e+02   -5.37703e+01    4.69032e-06

           Step           Time
       42680000    85360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01477e+03    2.48118e+04    1.70240e+04    1.45089e+03   -4.29052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94200e+03    1.44379e+05    7.39972e+05   -4.12700e+04   -5.35307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46538e+04   -4.42938e+06    8.55798e+05   -3.57358e+06   -3.55740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09568e+02   -2.03467e+02   -8.06281e+00    4.72719e-06

           Step           Time
       42685000    85370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26796e+03    2.49932e+04    1.72927e+04    1.57364e+03   -4.29261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96114e+03    1.43516e+05    7.39973e+05   -4.11640e+04   -5.34526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46210e+04   -4.42152e+06    8.56821e+05   -3.56470e+06   -3.55717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09939e+02   -2.02424e+02    2.29915e+01    4.79827e-06

           Step           Time
       42690000    85380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16252e+03    2.51681e+04    1.72026e+04    1.61597e+03   -4.36581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99517e+03    1.43753e+05    7.42289e+05   -4.13058e+04   -5.35349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47171e+04   -4.42726e+06    8.55828e+05   -3.57143e+06   -3.55695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09579e+02   -2.03819e+02    5.55979e+01    4.82781e-06

           Step           Time
       42695000    85390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14439e+03    2.48140e+04    1.70250e+04    1.54227e+03   -4.34947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00333e+03    1.44400e+05    7.38188e+05   -4.12065e+04   -5.34629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45753e+04   -4.42416e+06    8.57231e+05   -3.56693e+06   -3.55680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.02842e+02   -1.70687e+01    4.76612e-06

           Step           Time
       42700000    85400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33736e+03    2.50552e+04    1.71614e+04    1.51816e+03   -4.34092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90809e+03    1.43901e+05    7.34810e+05   -4.11252e+04   -5.34172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45258e+04   -4.42297e+06    8.56406e+05   -3.56657e+06   -3.55658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.02043e+02   -8.08789e+01    4.64945e-06

           Step           Time
       42705000    85410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37860e+03    2.49742e+04    1.70561e+04    1.58929e+03   -4.36199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95240e+03    1.43112e+05    7.39037e+05   -4.12308e+04   -5.34757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44411e+04   -4.42562e+06    8.55085e+05   -3.57054e+06   -3.55635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09310e+02   -2.03081e+02   -1.87306e+01    4.83048e-06

           Step           Time
       42710000    85420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26234e+03    2.53145e+04    1.70963e+04    1.48279e+03   -4.35712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97512e+03    1.43463e+05    7.34857e+05   -4.12247e+04   -5.34014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48982e+04   -4.42137e+06    8.57222e+05   -3.56415e+06   -3.55614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.03020e+02   -3.90743e+01    4.66197e-06

           Step           Time
       42715000    85430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15741e+03    2.53389e+04    1.70051e+04    1.52852e+03   -4.32418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98663e+03    1.43914e+05    7.38846e+05   -4.12222e+04   -5.34908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.41617e+04   -4.42669e+06    8.56843e+05   -3.56984e+06   -3.55595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.02997e+02    1.21039e+01    4.81896e-06

           Step           Time
       42720000    85440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37200e+03    2.52201e+04    1.70346e+04    1.57297e+03   -4.32955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94969e+03    1.42992e+05    7.38896e+05   -4.12750e+04   -5.34736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44819e+04   -4.42544e+06    8.55177e+05   -3.57027e+06   -3.55568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.03516e+02    7.74460e+00    4.76429e-06

           Step           Time
       42725000    85450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11719e+03    2.53384e+04    1.68439e+04    1.56627e+03   -4.22700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92153e+03    1.43981e+05    7.39727e+05   -4.12117e+04   -5.34851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47096e+04   -4.42474e+06    8.56158e+05   -3.56858e+06   -3.55553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.02893e+02    2.13351e+01    4.70225e-06

           Step           Time
       42730000    85460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45921e+03    2.49559e+04    1.70808e+04    1.49105e+03   -4.27688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96325e+03    1.44046e+05    7.42216e+05   -4.13143e+04   -5.35493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46008e+04   -4.42871e+06    8.57720e+05   -3.57099e+06   -3.55531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.03904e+02    4.98853e+01    4.90419e-06

           Step           Time
       42735000    85470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23510e+03    2.46305e+04    1.69613e+04    1.59499e+03   -4.31403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92841e+03    1.43651e+05    7.40065e+05   -4.12193e+04   -5.35570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47272e+04   -4.43244e+06    8.54606e+05   -3.57783e+06   -3.55513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09137e+02   -2.02968e+02   -1.38524e+01    4.79910e-06

           Step           Time
       42740000    85480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19945e+03    2.54789e+04    1.68379e+04    1.56288e+03   -4.28794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97195e+03    1.44196e+05    7.40152e+05   -4.12255e+04   -5.35005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48243e+04   -4.42534e+06    8.53178e+05   -3.57216e+06   -3.55485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08620e+02   -2.03029e+02   -1.62775e+01    4.73012e-06

           Step           Time
       42745000    85490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25194e+03    2.51299e+04    1.71593e+04    1.71384e+03   -4.28256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05600e+03    1.44087e+05    7.36591e+05   -4.12295e+04   -5.34679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46904e+04   -4.42562e+06    8.59257e+05   -3.56637e+06   -3.55468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10820e+02   -2.03068e+02   -1.32448e+01    4.77729e-06

           Step           Time
       42750000    85500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05520e+03    2.48891e+04    1.71787e+04    1.54204e+03   -4.23726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01352e+03    1.44183e+05    7.39014e+05   -4.12411e+04   -5.35391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46604e+04   -4.43085e+06    8.57488e+05   -3.57337e+06   -3.55451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.03182e+02   -4.29041e+01    4.73743e-06

           Step           Time
       42755000    85510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19849e+03    2.51509e+04    1.70464e+04    1.58788e+03   -4.26524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87330e+03    1.44331e+05    7.40473e+05   -4.12052e+04   -5.34926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47152e+04   -4.42436e+06    8.58610e+05   -3.56575e+06   -3.55433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10586e+02   -2.02829e+02    2.10143e+01    4.84792e-06

           Step           Time
       42760000    85520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36474e+03    2.51284e+04    1.73091e+04    1.60262e+03   -4.43276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94370e+03    1.43595e+05    7.39056e+05   -4.12356e+04   -5.34844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45355e+04   -4.42558e+06    8.57405e+05   -3.56817e+06   -3.55411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.03128e+02    1.48938e+01    4.83591e-06

           Step           Time
       42765000    85530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45107e+03    2.51559e+04    1.71841e+04    1.54125e+03   -4.29329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01821e+03    1.44032e+05    7.40624e+05   -4.12546e+04   -5.34904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45915e+04   -4.42399e+06    8.57993e+05   -3.56600e+06   -3.55388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.03315e+02    3.89754e+01    4.89908e-06

           Step           Time
       42770000    85540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31439e+03    2.48845e+04    1.70993e+04    1.56240e+03   -4.26231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92053e+03    1.44186e+05    7.37904e+05   -4.12199e+04   -5.34889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47159e+04   -4.42679e+06    8.58138e+05   -3.56865e+06   -3.55375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.02974e+02   -4.45576e+01    4.73024e-06

           Step           Time
       42775000    85550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10084e+03    2.50343e+04    1.71469e+04    1.59452e+03   -4.35952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14046e+03    1.43490e+05    7.41599e+05   -4.12488e+04   -5.34950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44746e+04   -4.42453e+06    8.58148e+05   -3.56639e+06   -3.55355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.03258e+02    6.14682e+01    4.82758e-06

           Step           Time
       42780000    85560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15309e+03    2.46354e+04    1.70336e+04    1.60032e+03   -4.36663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97900e+03    1.44168e+05    7.41852e+05   -4.12768e+04   -5.35496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46733e+04   -4.42951e+06    8.55425e+05   -3.57409e+06   -3.55332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09433e+02   -2.03533e+02    5.20951e+01    4.79925e-06

           Step           Time
       42785000    85570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25764e+03    2.50861e+04    1.69529e+04    1.48543e+03   -4.30333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95065e+03    1.43700e+05    7.32615e+05   -4.12154e+04   -5.34113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44817e+04   -4.42512e+06    8.56584e+05   -3.56853e+06   -3.55312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09853e+02   -2.02929e+02   -1.05409e+02    4.81226e-06

           Step           Time
       42790000    85580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11972e+03    2.51452e+04    1.72224e+04    1.65669e+03   -4.38536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02228e+03    1.44180e+05    7.41694e+05   -4.11751e+04   -5.35117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45977e+04   -4.42509e+06    8.55951e+05   -3.56914e+06   -3.55287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09624e+02   -2.02533e+02    1.29807e+01    4.82100e-06

           Step           Time
       42795000    85590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32389e+03    2.54328e+04    1.71084e+04    1.61023e+03   -4.42021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08832e+03    1.44069e+05    7.35444e+05   -4.12031e+04   -5.34295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47583e+04   -4.42274e+06    8.57530e+05   -3.56521e+06   -3.55267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.02808e+02   -5.54238e+01    4.73899e-06

           Step           Time
       42800000    85600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90556e+03    2.55168e+04    1.73061e+04    1.60585e+03   -4.24159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09228e+03    1.44325e+05    7.38668e+05   -4.12283e+04   -5.34685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47476e+04   -4.42315e+06    8.56951e+05   -3.56620e+06   -3.55247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09985e+02   -2.03056e+02    3.57854e+01    4.89599e-06

           Step           Time
       42805000    85610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35455e+03    2.50385e+04    1.72690e+04    1.67064e+03   -4.31559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01032e+03    1.43551e+05    7.40517e+05   -4.12645e+04   -5.34746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48436e+04   -4.42278e+06    8.56168e+05   -3.56661e+06   -3.55232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09702e+02   -2.03412e+02    5.06716e+01    4.89897e-06

           Step           Time
       42810000    85620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23101e+03    2.48165e+04    1.71909e+04    1.52190e+03   -4.24474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91449e+03    1.43971e+05    7.39706e+05   -4.11892e+04   -5.34902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47286e+04   -4.42538e+06    8.56053e+05   -3.56932e+06   -3.55216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.02672e+02    6.23216e+00    4.78367e-06

           Step           Time
       42815000    85630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32405e+03    2.50022e+04    1.68764e+04    1.58950e+03   -4.26019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88568e+03    1.44420e+05    7.34915e+05   -4.12650e+04   -5.34530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45490e+04   -4.42626e+06    8.54959e+05   -3.57130e+06   -3.55190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09265e+02   -2.03417e+02   -5.44723e+01    4.75017e-06

Writing checkpoint, step 42818100 at Tue Apr  2 12:45:13 2024


           Step           Time
       42820000    85640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26832e+03    2.50257e+04    1.71277e+04    1.41402e+03   -4.21818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92969e+03    1.44555e+05    7.40418e+05   -4.11912e+04   -5.34996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46871e+04   -4.42494e+06    8.58103e+05   -3.56684e+06   -3.55170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10402e+02   -2.02691e+02   -2.95976e+01    4.82476e-06

           Step           Time
       42825000    85650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24738e+03    2.47855e+04    1.72428e+04    1.56298e+03   -4.31876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00917e+03    1.44331e+05    7.41414e+05   -4.12314e+04   -5.35177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47463e+04   -4.42598e+06    8.55187e+05   -3.57079e+06   -3.55144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09347e+02   -2.03086e+02    3.79852e+01    4.97175e-06

           Step           Time
       42830000    85660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23988e+03    2.47559e+04    1.73389e+04    1.53439e+03   -4.42122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93662e+03    1.44142e+05    7.40800e+05   -4.12546e+04   -5.35220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49136e+04   -4.42722e+06    8.57842e+05   -3.56938e+06   -3.55133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10308e+02   -2.03315e+02    3.69185e+01    4.78981e-06

           Step           Time
       42835000    85670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62044e+03    2.50685e+04    1.70718e+04    1.58387e+03   -4.30706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96731e+03    1.43631e+05    7.37244e+05   -4.12159e+04   -5.34229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47235e+04   -4.42090e+06    8.58303e+05   -3.56260e+06   -3.55109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10474e+02   -2.02934e+02   -3.41667e+01    4.82312e-06

           Step           Time
       42840000    85680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14159e+03    2.49731e+04    1.70643e+04    1.55930e+03   -4.31869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01428e+03    1.44687e+05    7.35471e+05   -4.12413e+04   -5.34633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45395e+04   -4.42644e+06    8.58906e+05   -3.56753e+06   -3.55093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10693e+02   -2.03184e+02   -6.40463e+01    4.86075e-06

           Step           Time
       42845000    85690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12957e+03    2.53044e+04    1.72091e+04    1.68611e+03   -4.32767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00648e+03    1.44248e+05    7.40040e+05   -4.12427e+04   -5.35225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46230e+04   -4.42757e+06    8.60429e+05   -3.56715e+06   -3.55072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11243e+02   -2.03198e+02    1.07283e+01    4.87567e-06

           Step           Time
       42850000    85700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25989e+03    2.48329e+04    1.71739e+04    1.59223e+03   -4.37197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92527e+03    1.44173e+05    7.41434e+05   -4.11971e+04   -5.35068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47187e+04   -4.42514e+06    8.56547e+05   -3.56860e+06   -3.55048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09839e+02   -2.02750e+02    4.23111e+01    4.79066e-06

           Step           Time
       42855000    85710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03851e+03    2.52594e+04    1.71582e+04    1.43735e+03   -4.29442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90660e+03    1.44664e+05    7.37747e+05   -4.12027e+04   -5.34668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49358e+04   -4.42403e+06    8.56636e+05   -3.56739e+06   -3.55030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09871e+02   -2.02805e+02   -1.45576e+01    4.64342e-06

           Step           Time
       42860000    85720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34952e+03    2.52372e+04    1.70962e+04    1.56645e+03   -4.27096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05897e+03    1.43707e+05    7.38957e+05   -4.11908e+04   -5.34792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44276e+04   -4.42498e+06    8.57553e+05   -3.56743e+06   -3.55010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10203e+02   -2.02688e+02   -2.32719e+01    4.91776e-06

           Step           Time
       42865000    85730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91166e+03    2.52002e+04    1.70753e+04    1.60155e+03   -4.27829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02455e+03    1.44080e+05    7.36765e+05   -4.12369e+04   -5.34894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45716e+04   -4.42822e+06    8.56193e+05   -3.57203e+06   -3.54991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09711e+02   -2.03141e+02   -2.89388e+01    4.79383e-06

           Step           Time
       42870000    85740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93323e+03    2.52134e+04    1.72729e+04    1.57145e+03   -4.24873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06581e+03    1.44013e+05    7.37560e+05   -4.11981e+04   -5.34407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48178e+04   -4.42207e+06    8.53939e+05   -3.56813e+06   -3.54965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08896e+02   -2.02759e+02    9.81224e+00    4.71444e-06

           Step           Time
       42875000    85750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33831e+03    2.49748e+04    1.72378e+04    1.58227e+03   -4.30875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01963e+03    1.43561e+05    7.40382e+05   -4.12420e+04   -5.34886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48821e+04   -4.42444e+06    8.58375e+05   -3.56606e+06   -3.54949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10501e+02   -2.03190e+02    6.25686e+01    4.81939e-06

           Step           Time
       42880000    85760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10614e+03    2.47533e+04    1.70059e+04    1.62431e+03   -4.30696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08403e+03    1.44254e+05    7.42915e+05   -4.12550e+04   -5.35446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47289e+04   -4.42755e+06    8.57076e+05   -3.57047e+06   -3.54924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10031e+02   -2.03319e+02    5.08604e+01    4.87683e-06

           Step           Time
       42885000    85770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50104e+03    2.51086e+04    1.70115e+04    1.57100e+03   -4.25131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82019e+03    1.43619e+05    7.39410e+05   -4.12151e+04   -5.35139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46379e+04   -4.42818e+06    8.56158e+05   -3.57202e+06   -3.54907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09698e+02   -2.02927e+02   -1.34047e+01    4.87067e-06

           Step           Time
       42890000    85780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50303e+03    2.49536e+04    1.72393e+04    1.53859e+03   -4.36347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91452e+03    1.43798e+05    7.38604e+05   -4.12547e+04   -5.34668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47328e+04   -4.42402e+06    8.58101e+05   -3.56592e+06   -3.54886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10401e+02   -2.03316e+02   -1.33156e+01    4.69847e-06

           Step           Time
       42895000    85790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00942e+03    2.48500e+04    1.70585e+04    1.58297e+03   -4.19328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02940e+03    1.44074e+05    7.35078e+05   -4.12087e+04   -5.34379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46402e+04   -4.42487e+06    8.57966e+05   -3.56691e+06   -3.54870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10353e+02   -2.02863e+02   -3.49042e+01    4.71147e-06

           Step           Time
       42900000    85800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04415e+03    2.51981e+04    1.69758e+04    1.49601e+03   -4.35613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00793e+03    1.43729e+05    7.42684e+05   -4.12609e+04   -5.35667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45441e+04   -4.43061e+06    8.58075e+05   -3.57253e+06   -3.54847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10392e+02   -2.03377e+02    6.32586e+01    4.80600e-06

           Step           Time
       42905000    85810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34173e+03    2.56342e+04    1.68844e+04    1.55640e+03   -4.28557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84906e+03    1.43698e+05    7.36466e+05   -4.12099e+04   -5.34639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46101e+04   -4.42585e+06    8.59012e+05   -3.56684e+06   -3.54833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10731e+02   -2.02875e+02   -5.78932e+01    4.84692e-06

           Step           Time
       42910000    85820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17366e+03    2.52382e+04    1.71581e+04    1.56995e+03   -4.33457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84479e+03    1.43739e+05    7.39112e+05   -4.12338e+04   -5.34992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45287e+04   -4.42712e+06    8.56170e+05   -3.57095e+06   -3.54812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09703e+02   -2.03110e+02   -2.61004e+01    4.70686e-06

           Step           Time
       42915000    85830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93925e+03    2.55702e+04    1.71644e+04    1.66576e+03   -4.38981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84770e+03    1.44062e+05    7.45068e+05   -4.12574e+04   -5.35446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47342e+04   -4.42506e+06    8.59745e+05   -3.56531e+06   -3.54792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10996e+02   -2.03343e+02    1.04692e+02    4.70552e-06

           Step           Time
       42920000    85840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41084e+03    2.54349e+04    1.72153e+04    1.52100e+03   -4.37056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91793e+03    1.43931e+05    7.37742e+05   -4.12552e+04   -5.34598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47049e+04   -4.42373e+06    8.58386e+05   -3.56535e+06   -3.54769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10505e+02   -2.03321e+02   -4.39104e+00    4.73083e-06

           Step           Time
       42925000    85850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76856e+03    2.51281e+04    1.70666e+04    1.51236e+03   -4.25937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98825e+03    1.44117e+05    7.40231e+05   -4.12506e+04   -5.35285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47541e+04   -4.42879e+06    8.57287e+05   -3.57150e+06   -3.54753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.03275e+02    4.32895e+01    4.89566e-06

           Step           Time
       42930000    85860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18825e+03    2.48309e+04    1.70511e+04    1.61866e+03   -4.19723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89261e+03    1.43689e+05    7.36959e+05   -4.12080e+04   -5.34322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48647e+04   -4.42253e+06    8.54578e+05   -3.56795e+06   -3.54726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09127e+02   -2.02856e+02   -2.14601e+01    4.82390e-06

           Step           Time
       42935000    85870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51032e+03    2.47424e+04    1.71160e+04    1.59263e+03   -4.37454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83968e+03    1.43381e+05    7.42995e+05   -4.12263e+04   -5.35262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45991e+04   -4.42644e+06    8.58282e+05   -3.56816e+06   -3.54713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.03036e+02    3.38166e+01    4.74911e-06

           Step           Time
       42940000    85880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03343e+03    2.49541e+04    1.72735e+04    1.49809e+03   -4.36682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07410e+03    1.44054e+05    7.37704e+05   -4.12126e+04   -5.34847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45748e+04   -4.42689e+06    8.57281e+05   -3.56961e+06   -3.54691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.02902e+02   -1.89057e+01    4.78051e-06

           Step           Time
       42945000    85890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18728e+03    2.51054e+04    1.70009e+04    1.63113e+03   -4.28954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04430e+03    1.44186e+05    7.40114e+05   -4.12272e+04   -5.35061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43883e+04   -4.42646e+06    8.54454e+05   -3.57201e+06   -3.54656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09082e+02   -2.03046e+02    8.44005e+00    4.69404e-06

           Step           Time
       42950000    85900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04762e+03    2.48486e+04    1.69086e+04    1.52284e+03   -4.32501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80062e+03    1.44553e+05    7.37332e+05   -4.12119e+04   -5.34786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43418e+04   -4.42705e+06    8.58955e+05   -3.56809e+06   -3.54651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10710e+02   -2.02895e+02   -5.85660e+01    4.89888e-06

           Step           Time
       42955000    85910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30479e+03    2.55177e+04    1.72136e+04    1.67692e+03   -4.20675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00490e+03    1.43878e+05    7.37272e+05   -4.12352e+04   -5.34760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47073e+04   -4.42547e+06    8.58704e+05   -3.56676e+06   -3.54626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10620e+02   -2.03124e+02   -7.03678e+01    4.76421e-06

           Step           Time
       42960000    85920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05892e+03    2.51193e+04    1.70269e+04    1.54879e+03   -4.29795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95808e+03    1.44282e+05    7.40908e+05   -4.12026e+04   -5.34812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44159e+04   -4.42330e+06    8.55727e+05   -3.56758e+06   -3.54608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.02803e+02    3.01914e+01    4.77179e-06

           Step           Time
       42965000    85930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85571e+03    2.46756e+04    1.71241e+04    1.55042e+03   -4.32200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05801e+03    1.43511e+05    7.37554e+05   -4.12385e+04   -5.34670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47029e+04   -4.42623e+06    8.59111e+05   -3.56712e+06   -3.54593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10767e+02   -2.03156e+02    5.91737e+00    4.89860e-06

           Step           Time
       42970000    85940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98789e+03    2.49257e+04    1.69519e+04    1.50987e+03   -4.16276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92487e+03    1.44334e+05    7.37862e+05   -4.11764e+04   -5.34801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43996e+04   -4.42645e+06    8.57588e+05   -3.56886e+06   -3.54569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.02546e+02   -1.93762e+01    4.74803e-06

           Step           Time
       42975000    85950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52002e+03    2.48863e+04    1.71599e+04    1.51325e+03   -4.41118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80486e+03    1.44135e+05    7.41769e+05   -4.12674e+04   -5.35358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44243e+04   -4.42805e+06    8.55888e+05   -3.57216e+06   -3.54547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09601e+02   -2.03441e+02    1.85340e+01    4.77791e-06

           Step           Time
       42980000    85960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33815e+03    2.48922e+04    1.72442e+04    1.58682e+03   -4.22248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87186e+03    1.44273e+05    7.34509e+05   -4.11856e+04   -5.34547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47705e+04   -4.42639e+06    8.56659e+05   -3.56973e+06   -3.54536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09880e+02   -2.02636e+02   -1.00354e+02    4.71094e-06

           Step           Time
       42985000    85970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08900e+03    2.51085e+04    1.72021e+04    1.59385e+03   -4.36254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88963e+03    1.44246e+05    7.43265e+05   -4.12782e+04   -5.35545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48147e+04   -4.42788e+06    8.56724e+05   -3.57115e+06   -3.54508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.03548e+02    7.15408e+01    4.73329e-06

           Step           Time
       42990000    85980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78293e+03    2.57276e+04    1.71380e+04    1.53830e+03   -4.29017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85787e+03    1.43717e+05    7.40844e+05   -4.11876e+04   -5.35077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48056e+04   -4.42584e+06    8.59266e+05   -3.56657e+06   -3.54493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10823e+02   -2.02656e+02    3.46925e+00    4.71666e-06

           Step           Time
       42995000    85990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.65745e+03    2.46221e+04    1.72388e+04    1.45305e+03   -4.38420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00417e+03    1.44547e+05    7.40098e+05   -4.12603e+04   -5.35077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46165e+04   -4.42618e+06    8.56930e+05   -3.56925e+06   -3.54470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.03371e+02    4.71218e+01    4.92034e-06

           Step           Time
       43000000    86000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31126e+03    2.51692e+04    1.70263e+04    1.52604e+03   -4.40060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94845e+03    1.44353e+05    7.37280e+05   -4.11680e+04   -5.34429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48177e+04   -4.42243e+06    8.57216e+05   -3.56522e+06   -3.54454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.02464e+02   -3.05492e+01    4.84533e-06

           Step           Time
       43005000    86010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44793e+03    2.53775e+04    1.70006e+04    1.58253e+03   -4.22393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.72292e+03    1.43714e+05    7.35576e+05   -4.11918e+04   -5.34412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45425e+04   -4.42457e+06    8.57873e+05   -3.56670e+06   -3.54434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.02698e+02   -7.19107e+01    4.77741e-06

           Step           Time
       43010000    86020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26745e+03    2.54801e+04    1.70183e+04    1.50228e+03   -4.27110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92128e+03    1.44330e+05    7.36237e+05   -4.12441e+04   -5.34471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47464e+04   -4.42372e+06    8.60512e+05   -3.56321e+06   -3.54410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11273e+02   -2.03211e+02   -1.84023e+01    4.74602e-06

           Step           Time
       43015000    86030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27400e+03    2.51857e+04    1.71047e+04    1.50455e+03   -4.26091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92842e+03    1.43862e+05    7.40370e+05   -4.12271e+04   -5.34775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46086e+04   -4.42340e+06    8.59047e+05   -3.56435e+06   -3.54389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10743e+02   -2.03044e+02    4.14127e+01    4.83383e-06

           Step           Time
       43020000    86040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40757e+03    2.52232e+04    1.71894e+04    1.62305e+03   -4.22427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.79615e+03    1.44050e+05    7.37781e+05   -4.12258e+04   -5.34671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45625e+04   -4.42452e+06    8.58013e+05   -3.56651e+06   -3.54369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.03032e+02   -2.38933e+01    4.88462e-06

           Step           Time
       43025000    86050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23480e+03    2.50401e+04    1.70194e+04    1.56946e+03   -4.31815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06781e+03    1.44414e+05    7.41732e+05   -4.12180e+04   -5.35094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44513e+04   -4.42494e+06    8.56694e+05   -3.56825e+06   -3.54345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09892e+02   -2.02955e+02    4.32206e+01    4.79826e-06

           Step           Time
       43030000    86060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18640e+03    2.50011e+04    1.71160e+04    1.58068e+03   -4.39851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94875e+03    1.44113e+05    7.44490e+05   -4.12615e+04   -5.35672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45108e+04   -4.42844e+06    8.57061e+05   -3.57137e+06   -3.54326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10025e+02   -2.03383e+02    7.69004e+01    4.92699e-06

           Step           Time
       43035000    86070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42042e+03    2.47858e+04    1.72274e+04    1.58481e+03   -4.24779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92865e+03    1.44283e+05    7.36290e+05   -4.12126e+04   -5.34716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46803e+04   -4.42642e+06    8.55691e+05   -3.57072e+06   -3.54308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09530e+02   -2.02901e+02   -6.26125e+01    4.79631e-06

           Step           Time
       43040000    86080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93325e+03    2.53554e+04    1.70869e+04    1.52275e+03   -4.46219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97097e+03    1.44022e+05    7.38355e+05   -4.12273e+04   -5.34943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46068e+04   -4.42727e+06    8.55989e+05   -3.57128e+06   -3.54288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.03046e+02   -4.16219e+00    4.73097e-06

Writing checkpoint, step 43040700 at Tue Apr  2 13:00:14 2024


           Step           Time
       43045000    86090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27778e+03    2.52582e+04    1.68885e+04    1.56435e+03   -4.23549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00140e+03    1.43850e+05    7.40476e+05   -4.12035e+04   -5.35037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46440e+04   -4.42585e+06    8.58911e+05   -3.56694e+06   -3.54265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10694e+02   -2.02812e+02    3.90299e+01    4.74399e-06

           Step           Time
       43050000    86100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27967e+03    2.52658e+04    1.72265e+04    1.53015e+03   -4.35152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97538e+03    1.43187e+05    7.40154e+05   -4.12092e+04   -5.34683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47469e+04   -4.42302e+06    8.57614e+05   -3.56541e+06   -3.54248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.02869e+02    3.38789e+01    4.78243e-06

           Step           Time
       43055000    86110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08472e+03    2.48034e+04    1.70585e+04    1.50452e+03   -4.13441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07874e+03    1.44352e+05    7.40938e+05   -4.12789e+04   -5.35129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49654e+04   -4.42591e+06    8.54787e+05   -3.57113e+06   -3.54230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09202e+02   -2.03554e+02    5.64935e+01    4.80708e-06

           Step           Time
       43060000    86120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03464e+03    2.46738e+04    1.70619e+04    1.52182e+03   -4.17288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84809e+03    1.44013e+05    7.41757e+05   -4.12381e+04   -5.35542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45598e+04   -4.43036e+06    8.54327e+05   -3.57603e+06   -3.54210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09036e+02   -2.03153e+02    3.72820e+01    4.69745e-06

           Step           Time
       43065000    86130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36504e+03    2.48975e+04    1.70206e+04    1.56693e+03   -4.22329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93655e+03    1.43880e+05    7.41780e+05   -4.11852e+04   -5.34955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48711e+04   -4.42364e+06    8.57774e+05   -3.56587e+06   -3.54192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.02632e+02    3.55537e+01    4.85177e-06

           Step           Time
       43070000    86140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15522e+03    2.50460e+04    1.70612e+04    1.52700e+03   -4.35982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92268e+03    1.44187e+05    7.38599e+05   -4.12709e+04   -5.34445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46431e+04   -4.42194e+06    8.56013e+05   -3.56592e+06   -3.54169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.03475e+02    4.34933e+01    4.91753e-06

           Step           Time
       43075000    86150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16924e+03    2.50345e+04    1.69328e+04    1.65117e+03   -4.20708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00354e+03    1.44483e+05    7.39090e+05   -4.12541e+04   -5.34857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48071e+04   -4.42486e+06    8.59270e+05   -3.56559e+06   -3.54154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10824e+02   -2.03311e+02    1.72515e+01    4.86465e-06

           Step           Time
       43080000    86160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26106e+03    2.49969e+04    1.71431e+04    1.56726e+03   -4.34882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86249e+03    1.43563e+05    7.38558e+05   -4.12179e+04   -5.34977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45756e+04   -4.42781e+06    8.58402e+05   -3.56941e+06   -3.54132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10510e+02   -2.02954e+02   -3.18456e+01    4.77563e-06

           Step           Time
       43085000    86170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47156e+03    2.51137e+04    1.72304e+04    1.51390e+03   -4.31907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02664e+03    1.44314e+05    7.38580e+05   -4.11960e+04   -5.34581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45276e+04   -4.42254e+06    8.55636e+05   -3.56691e+06   -3.54107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.02739e+02    5.87312e+00    4.71034e-06

           Step           Time
       43090000    86180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08963e+03    2.54253e+04    1.70981e+04    1.55008e+03   -4.31803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91625e+03    1.43997e+05    7.39126e+05   -4.12783e+04   -5.34973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44040e+04   -4.42672e+06    8.58752e+05   -3.56796e+06   -3.54090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10637e+02   -2.03549e+02    1.26908e+01    4.81855e-06

           Step           Time
       43095000    86190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13869e+03    2.50888e+04    1.70161e+04    1.48662e+03   -4.22562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97110e+03    1.44334e+05    7.38300e+05   -4.12357e+04   -5.34781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48730e+04   -4.42507e+06    8.56942e+05   -3.56812e+06   -3.54076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.03129e+02    5.13535e-01    4.81704e-06

           Step           Time
       43100000    86200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11894e+03    2.52585e+04    1.69373e+04    1.53278e+03   -4.36255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95788e+03    1.43740e+05    7.40062e+05   -4.11844e+04   -5.35265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47177e+04   -4.42887e+06    8.55325e+05   -3.57355e+06   -3.54048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09397e+02   -2.02625e+02   -3.96104e+01    4.57458e-06

           Step           Time
       43105000    86210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96101e+03    2.49778e+04    1.70408e+04    1.65300e+03   -4.23540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82863e+03    1.43421e+05    7.38635e+05   -4.12746e+04   -5.35166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46137e+04   -4.43004e+06    8.56505e+05   -3.57353e+06   -3.54034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09824e+02   -2.03512e+02   -1.98799e+01    4.77350e-06

           Step           Time
       43110000    86220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44351e+03    2.51435e+04    1.69513e+04    1.59703e+03   -4.29310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94758e+03    1.43838e+05    7.37691e+05   -4.12157e+04   -5.34653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43954e+04   -4.42503e+06    8.55052e+05   -3.56998e+06   -3.54009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09298e+02   -2.02932e+02   -2.51928e+01    4.71284e-06

           Step           Time
       43115000    86230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26176e+03    2.54410e+04    1.70310e+04    1.52169e+03   -4.21177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03603e+03    1.44395e+05    7.39126e+05   -4.12063e+04   -5.35135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47303e+04   -4.42722e+06    8.63069e+05   -3.56416e+06   -3.53993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12198e+02   -2.02840e+02    2.44864e+01    4.68818e-06

           Step           Time
       43120000    86240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11116e+03    2.50033e+04    1.71147e+04    1.55260e+03   -4.27753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96576e+03    1.43789e+05    7.41690e+05   -4.12405e+04   -5.35352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43698e+04   -4.42844e+06    8.58933e+05   -3.56951e+06   -3.53973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10702e+02   -2.03176e+02    3.47132e+01    4.76024e-06

           Step           Time
       43125000    86250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30262e+03    2.47393e+04    1.70107e+04    1.63707e+03   -4.25803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06378e+03    1.44233e+05    7.33202e+05   -4.11178e+04   -5.34121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47524e+04   -4.42364e+06    8.54755e+05   -3.56889e+06   -3.53949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09191e+02   -2.01970e+02   -1.03828e+02    4.80147e-06

           Step           Time
       43130000    86260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20328e+03    2.51749e+04    1.70647e+04    1.56690e+03   -4.28035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92938e+03    1.43334e+05    7.40721e+05   -4.12332e+04   -5.35180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47495e+04   -4.42758e+06    8.55222e+05   -3.57235e+06   -3.53923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09360e+02   -2.03105e+02    1.90113e+01    4.68351e-06

           Step           Time
       43135000    86270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23647e+03    2.47639e+04    1.70606e+04    1.64787e+03   -4.34650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96829e+03    1.43664e+05    7.39584e+05   -4.12887e+04   -5.34731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46104e+04   -4.42440e+06    8.57287e+05   -3.56712e+06   -3.53909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.03651e+02    2.23828e+01    4.77292e-06

           Step           Time
       43140000    86280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30635e+03    2.54088e+04    1.71105e+04    1.49497e+03   -4.34837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81136e+03    1.43324e+05    7.40265e+05   -4.12577e+04   -5.34799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45896e+04   -4.42429e+06    8.56205e+05   -3.56808e+06   -3.53893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09715e+02   -2.03346e+02    2.62586e+01    4.68585e-06

           Step           Time
       43145000    86290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91596e+03    2.46441e+04    1.72164e+04    1.61111e+03   -4.26590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00364e+03    1.44215e+05    7.39253e+05   -4.12555e+04   -5.34942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44430e+04   -4.42664e+06    8.56458e+05   -3.57019e+06   -3.53874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.03324e+02    3.03791e+01    4.74790e-06

           Step           Time
       43150000    86300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07527e+03    2.49180e+04    1.70866e+04    1.61749e+03   -4.32965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00710e+03    1.44335e+05    7.42842e+05   -4.12312e+04   -5.35524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48184e+04   -4.42810e+06    8.54996e+05   -3.57310e+06   -3.53844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09278e+02   -2.03085e+02    5.39369e+01    4.86285e-06

           Step           Time
       43155000    86310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08424e+03    2.53856e+04    1.72457e+04    1.50866e+03   -4.48389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01193e+03    1.43436e+05    7.40345e+05   -4.12281e+04   -5.35083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46048e+04   -4.42692e+06    8.59254e+05   -3.56766e+06   -3.53833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10818e+02   -2.03055e+02    1.05099e+01    4.82690e-06

           Step           Time
       43160000    86320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38516e+03    2.51254e+04    1.70173e+04    1.60257e+03   -4.21846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02635e+03    1.43604e+05    7.38836e+05   -4.11894e+04   -5.34583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48069e+04   -4.42283e+06    8.55577e+05   -3.56726e+06   -3.53810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09488e+02   -2.02674e+02   -1.02623e+01    4.76031e-06

           Step           Time
       43165000    86330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13317e+03    2.54321e+04    1.68745e+04    1.60674e+03   -4.28064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81157e+03    1.43860e+05    7.40185e+05   -4.12402e+04   -5.34861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47441e+04   -4.42448e+06    8.58358e+05   -3.56613e+06   -3.53790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10494e+02   -2.03174e+02    5.24525e+00    4.84038e-06

           Step           Time
       43170000    86340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13500e+03    2.44875e+04    1.71280e+04    1.46635e+03   -4.29119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19271e+03    1.44171e+05    7.37998e+05   -4.11947e+04   -5.34641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47019e+04   -4.42461e+06    8.55764e+05   -3.56885e+06   -3.53773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.02726e+02    1.98889e+01    4.79292e-06

           Step           Time
       43175000    86350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31677e+03    2.50458e+04    1.72468e+04    1.55917e+03   -4.29138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96581e+03    1.44663e+05    7.39981e+05   -4.11723e+04   -5.35004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47296e+04   -4.42499e+06    8.55738e+05   -3.56925e+06   -3.53749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09546e+02   -2.02506e+02   -1.49341e+01    4.69889e-06

           Step           Time
       43180000    86360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08194e+03    2.49156e+04    1.71899e+04    1.50914e+03   -4.22983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86142e+03    1.44121e+05    7.44777e+05   -4.12286e+04   -5.36018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46684e+04   -4.43152e+06    8.56786e+05   -3.57473e+06   -3.53724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09926e+02   -2.03059e+02    5.33103e+01    4.82961e-06

           Step           Time
       43185000    86370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88728e+03    2.53385e+04    1.70956e+04    1.44803e+03   -4.15784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12330e+03    1.44230e+05    7.37096e+05   -4.11865e+04   -5.34417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45662e+04   -4.42273e+06    8.57115e+05   -3.56561e+06   -3.53708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10045e+02   -2.02645e+02   -1.28215e+01    4.77546e-06

           Step           Time
       43190000    86380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00853e+03    2.55139e+04    1.70657e+04    1.54374e+03   -4.32862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94462e+03    1.43885e+05    7.37765e+05   -4.12287e+04   -5.34843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47896e+04   -4.42648e+06    8.56684e+05   -3.56979e+06   -3.53687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09889e+02   -2.03060e+02   -1.15268e+01    4.71467e-06

           Step           Time
       43195000    86390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19191e+03    2.51181e+04    1.67602e+04    1.56822e+03   -4.16046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03167e+03    1.43486e+05    7.44030e+05   -4.12331e+04   -5.35573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47093e+04   -4.42822e+06    8.55881e+05   -3.57234e+06   -3.53668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.03103e+02    8.09191e+01    4.84954e-06

           Step           Time
       43200000    86400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08240e+03    2.52524e+04    1.71104e+04    1.48978e+03   -4.24987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88792e+03    1.43167e+05    7.40027e+05   -4.12223e+04   -5.35078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47271e+04   -4.42750e+06    8.57964e+05   -3.56954e+06   -3.53653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.02998e+02   -2.33455e+01    4.68873e-06

           Step           Time
       43205000    86410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06304e+03    2.49778e+04    1.72070e+04    1.55299e+03   -4.21119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04003e+03    1.43695e+05    7.42038e+05   -4.12011e+04   -5.35316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45117e+04   -4.42749e+06    8.57405e+05   -3.57008e+06   -3.53628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.02789e+02    4.52220e+01    4.76209e-06

           Step           Time
       43210000    86420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94029e+03    2.51449e+04    1.70153e+04    1.55416e+03   -4.39044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92277e+03    1.43454e+05    7.35409e+05   -4.12187e+04   -5.34548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46263e+04   -4.42702e+06    8.57509e+05   -3.56951e+06   -3.53613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.02962e+02   -6.53392e+01    4.80742e-06

           Step           Time
       43215000    86430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36276e+03    2.52139e+04    1.71087e+04    1.61602e+03   -4.19342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.65736e+03    1.43228e+05    7.40352e+05   -4.12138e+04   -5.34837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45565e+04   -4.42468e+06    8.58724e+05   -3.56596e+06   -3.53586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.02913e+02   -2.01645e+00    4.79662e-06

           Step           Time
       43220000    86440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.63033e+03    2.52646e+04    1.71345e+04    1.53275e+03   -4.32866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03313e+03    1.44420e+05    7.38401e+05   -4.11963e+04   -5.35090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48531e+04   -4.42816e+06    8.58552e+05   -3.56960e+06   -3.53567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10564e+02   -2.02742e+02   -2.51548e+01    4.81597e-06

           Step           Time
       43225000    86450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07934e+03    2.51640e+04    1.72192e+04    1.47065e+03   -4.24936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99140e+03    1.43678e+05    7.38561e+05   -4.12170e+04   -5.34958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45811e+04   -4.42730e+06    8.55984e+05   -3.57132e+06   -3.53547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09636e+02   -2.02945e+02    2.34621e+00    4.88092e-06

           Step           Time
       43230000    86460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05167e+03    2.48288e+04    1.69420e+04    1.55453e+03   -4.16991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98120e+03    1.43714e+05    7.31880e+05   -4.12079e+04   -5.34006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48121e+04   -4.42467e+06    8.56079e+05   -3.56859e+06   -3.53528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.02856e+02   -1.00816e+02    4.73522e-06

           Step           Time
       43235000    86470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14115e+03    2.53457e+04    1.69768e+04    1.61406e+03   -4.26956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88983e+03    1.43900e+05    7.41080e+05   -4.12274e+04   -5.35241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45931e+04   -4.42737e+06    8.57320e+05   -3.57005e+06   -3.53506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10119e+02   -2.03048e+02    9.33090e+00    4.66295e-06

           Step           Time
       43240000    86480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05180e+03    2.54063e+04    1.74185e+04    1.62342e+03   -4.30903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07412e+03    1.43792e+05    7.33058e+05   -4.12101e+04   -5.33856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46142e+04   -4.42104e+06    8.58004e+05   -3.56303e+06   -3.53493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.02877e+02   -5.30329e+01    4.68908e-06

           Step           Time
       43245000    86490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17858e+03    2.47659e+04    1.69879e+04    1.57954e+03   -4.28619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.77904e+03    1.44267e+05    7.37440e+05   -4.12198e+04   -5.34930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43270e+04   -4.42848e+06    8.53986e+05   -3.57449e+06   -3.53474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08913e+02   -2.02973e+02   -7.64060e+01    4.69754e-06

           Step           Time
       43250000    86500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29544e+03    2.53254e+04    1.70297e+04    1.52965e+03   -4.28639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93949e+03    1.43602e+05    7.35816e+05   -4.11284e+04   -5.34479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47563e+04   -4.42491e+06    8.55657e+05   -3.56925e+06   -3.53449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09517e+02   -2.02074e+02   -9.25968e+01    4.68976e-06

           Step           Time
       43255000    86510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07575e+03    2.48605e+04    1.70819e+04    1.52929e+03   -4.25235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89027e+03    1.44501e+05    7.38477e+05   -4.12603e+04   -5.34690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45685e+04   -4.42443e+06    8.57190e+05   -3.56724e+06   -3.53430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10072e+02   -2.03372e+02    1.85558e+01    4.85691e-06

Writing checkpoint, step 43258900 at Tue Apr  2 13:15:13 2024


           Step           Time
       43260000    86520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20687e+03    2.51778e+04    1.71094e+04    1.53212e+03   -4.22359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78721e+03    1.43874e+05    7.39899e+05   -4.12502e+04   -5.34825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45004e+04   -4.42464e+06    8.56392e+05   -3.56825e+06   -3.53406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.03271e+02    6.72342e+00    4.61984e-06

           Step           Time
       43265000    86530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27301e+03    2.49239e+04    1.67769e+04    1.57424e+03   -4.22562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91552e+03    1.44255e+05    7.42182e+05   -4.12102e+04   -5.35214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47903e+04   -4.42588e+06    8.56272e+05   -3.56961e+06   -3.53385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09740e+02   -2.02878e+02    4.63712e+01    4.73895e-06

           Step           Time
       43270000    86540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30477e+03    2.51268e+04    1.70752e+04    1.59325e+03   -4.37731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88835e+03    1.44667e+05    7.44141e+05   -4.12430e+04   -5.35281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46272e+04   -4.42400e+06    8.57556e+05   -3.56645e+06   -3.53360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.03201e+02    9.70618e+01    4.65119e-06

           Step           Time
       43275000    86550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17461e+03    2.48828e+04    1.71136e+04    1.54446e+03   -4.20563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.68681e+03    1.44142e+05    7.43168e+05   -4.12196e+04   -5.35438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45512e+04   -4.42754e+06    8.58123e+05   -3.56941e+06   -3.53351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10409e+02   -2.02970e+02    6.45180e+01    4.73153e-06

           Step           Time
       43280000    86560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31401e+03    2.53839e+04    1.70153e+04    1.53487e+03   -4.15869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08494e+03    1.44254e+05    7.36370e+05   -4.11542e+04   -5.34302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47365e+04   -4.42164e+06    8.59301e+05   -3.56234e+06   -3.53334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10835e+02   -2.02328e+02   -7.53830e+00    4.73436e-06

           Step           Time
       43285000    86570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07637e+03    2.55013e+04    1.73232e+04    1.50991e+03   -4.20916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93489e+03    1.45000e+05    7.39352e+05   -4.12089e+04   -5.34760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48172e+04   -4.42250e+06    8.59541e+05   -3.56296e+06   -3.53307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10922e+02   -2.02865e+02    2.26669e-01    4.60272e-06

           Step           Time
       43290000    86580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19001e+03    2.49945e+04    1.71695e+04    1.61185e+03   -4.26426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92474e+03    1.44339e+05    7.37375e+05   -4.12241e+04   -5.35125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47223e+04   -4.42942e+06    8.58496e+05   -3.57092e+06   -3.53294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10544e+02   -2.03015e+02   -3.45984e+01    4.81019e-06

           Step           Time
       43295000    86590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25003e+03    2.53126e+04    1.70199e+04    1.47862e+03   -4.32031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02739e+03    1.44167e+05    7.39575e+05   -4.12486e+04   -5.34922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47565e+04   -4.42520e+06    8.58549e+05   -3.56665e+06   -3.53269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.03256e+02    3.34200e+01    4.67478e-06

           Step           Time
       43300000    86600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96460e+03    2.52626e+04    1.71386e+04    1.59401e+03   -4.35970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98205e+03    1.44280e+05    7.41462e+05   -4.12307e+04   -5.35246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46876e+04   -4.42668e+06    8.59104e+05   -3.56758e+06   -3.53252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10764e+02   -2.03080e+02    5.73760e+01    4.71207e-06

           Step           Time
       43305000    86610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06106e+03    2.53796e+04    1.69791e+04    1.55483e+03   -4.30303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96899e+03    1.44263e+05    7.39814e+05   -4.11744e+04   -5.34736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47896e+04   -4.42303e+06    8.57602e+05   -3.56543e+06   -3.53222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.02527e+02    1.10525e+01    4.70138e-06

           Step           Time
       43310000    86620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72454e+03    2.54136e+04    1.71993e+04    1.61748e+03   -4.37585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11579e+03    1.44074e+05    7.37861e+05   -4.12194e+04   -5.34685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46965e+04   -4.42474e+06    8.55904e+05   -3.56884e+06   -3.53207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.02969e+02   -7.90524e+00    4.61847e-06

           Step           Time
       43315000    86630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18016e+03    2.51570e+04    1.71022e+04    1.67969e+03   -4.24398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98331e+03    1.44331e+05    7.40795e+05   -4.12675e+04   -5.35215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48679e+04   -4.42657e+06    8.59014e+05   -3.56755e+06   -3.53186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10732e+02   -2.03442e+02    4.31761e+01    4.64118e-06

           Step           Time
       43320000    86640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14632e+03    2.50660e+04    1.67170e+04    1.54708e+03   -4.27262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97362e+03    1.44208e+05    7.41192e+05   -4.12110e+04   -5.35318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47965e+04   -4.42801e+06    8.59968e+05   -3.56805e+06   -3.53166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11077e+02   -2.02886e+02    1.18131e+01    4.75276e-06

           Step           Time
       43325000    86650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19274e+03    2.49537e+04    1.68275e+04    1.54793e+03   -4.28402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84252e+03    1.44310e+05    7.38011e+05   -4.12210e+04   -5.35057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45601e+04   -4.42883e+06    8.54634e+05   -3.57420e+06   -3.53145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09147e+02   -2.02984e+02   -2.79724e+01    4.78744e-06

           Step           Time
       43330000    86660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03921e+03    2.51032e+04    1.70294e+04    1.59557e+03   -4.24339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84442e+03    1.43905e+05    7.39092e+05   -4.12100e+04   -5.34957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47048e+04   -4.42671e+06    8.57420e+05   -3.56929e+06   -3.53124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.02876e+02   -5.51324e+00    4.85943e-06

           Step           Time
       43335000    86670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19073e+03    2.53045e+04    1.71487e+04    1.48000e+03   -4.21916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00275e+03    1.44296e+05    7.39220e+05   -4.12961e+04   -5.35079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46364e+04   -4.42703e+06    8.58119e+05   -3.56891e+06   -3.53100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10408e+02   -2.03724e+02    5.08098e+01    4.72057e-06

           Step           Time
       43340000    86680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00886e+03    2.47907e+04    1.69495e+04    1.54622e+03   -4.24081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04835e+03    1.43967e+05    7.39675e+05   -4.12442e+04   -5.34965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45924e+04   -4.42655e+06    8.56440e+05   -3.57011e+06   -3.53077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09801e+02   -2.03213e+02    3.46030e+01    4.76517e-06

           Step           Time
       43345000    86690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20811e+03    2.54053e+04    1.69441e+04    1.57672e+03   -4.19469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85836e+03    1.44350e+05    7.43272e+05   -4.11934e+04   -5.35257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47382e+04   -4.42460e+06    8.59418e+05   -3.56519e+06   -3.53058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10878e+02   -2.02713e+02    3.19644e+01    4.71306e-06

           Step           Time
       43350000    86700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38747e+03    2.51359e+04    1.72226e+04    1.60487e+03   -4.30655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94108e+03    1.44096e+05    7.41183e+05   -4.12573e+04   -5.35235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45241e+04   -4.42682e+06    8.57991e+05   -3.56883e+06   -3.53035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.03342e+02    4.48792e+01    4.72489e-06

           Step           Time
       43355000    86710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94660e+03    2.51754e+04    1.71481e+04    1.51814e+03   -4.26112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99128e+03    1.44106e+05    7.35321e+05   -4.12296e+04   -5.34601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48869e+04   -4.42641e+06    8.52833e+05   -3.57358e+06   -3.53017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08496e+02   -2.03069e+02   -6.47184e+01    4.70292e-06

           Step           Time
       43360000    86720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28077e+03    2.52563e+04    1.70733e+04    1.59449e+03   -4.32826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98711e+03    1.43958e+05    7.36497e+05   -4.11688e+04   -5.34560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47377e+04   -4.42472e+06    8.55623e+05   -3.56909e+06   -3.52995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09505e+02   -2.02472e+02   -5.12805e+01    4.73532e-06

           Step           Time
       43365000    86730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06713e+03    2.51528e+04    1.70410e+04    1.52551e+03   -4.42998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85548e+03    1.43589e+05    7.40124e+05   -4.11711e+04   -5.35116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47154e+04   -4.42769e+06    8.55741e+05   -3.57195e+06   -3.52977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09548e+02   -2.02494e+02   -1.35347e+01    4.66345e-06

           Step           Time
       43370000    86740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28503e+03    2.45666e+04    1.72570e+04    1.53984e+03   -4.27096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98614e+03    1.44479e+05    7.34086e+05   -4.12020e+04   -5.33885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46040e+04   -4.42052e+06    8.56758e+05   -3.56376e+06   -3.52962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.02798e+02   -6.37901e+01    4.81257e-06

           Step           Time
       43375000    86750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32776e+03    2.49318e+04    1.69450e+04    1.59844e+03   -4.14994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84482e+03    1.44134e+05    7.37789e+05   -4.12740e+04   -5.34935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46752e+04   -4.42752e+06    8.56853e+05   -3.57067e+06   -3.52939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.03506e+02   -3.42646e+01    4.80397e-06

           Step           Time
       43380000    86760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.52527e+03    2.51443e+04    1.70539e+04    1.55827e+03   -4.28163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.75781e+03    1.44073e+05    7.40523e+05   -4.12462e+04   -5.35192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46317e+04   -4.42718e+06    8.57289e+05   -3.56989e+06   -3.52920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10108e+02   -2.03233e+02   -2.19477e+01    4.72292e-06

           Step           Time
       43385000    86770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98738e+03    2.45674e+04    1.70971e+04    1.50497e+03   -4.21710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93667e+03    1.44510e+05    7.43114e+05   -4.12505e+04   -5.35749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44477e+04   -4.43079e+06    8.55489e+05   -3.57530e+06   -3.52900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09457e+02   -2.03275e+02    3.80696e+01    4.92249e-06

           Step           Time
       43390000    86780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30842e+03    2.49737e+04    1.72335e+04    1.56167e+03   -4.28985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88282e+03    1.44714e+05    7.38297e+05   -4.12092e+04   -5.34554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48451e+04   -4.42223e+06    8.56406e+05   -3.56582e+06   -3.52879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.02868e+02   -1.62048e+01    4.83519e-06

           Step           Time
       43395000    86790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12008e+03    2.51219e+04    1.70348e+04    1.57734e+03   -4.23257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07622e+03    1.44442e+05    7.40079e+05   -4.12785e+04   -5.35068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44416e+04   -4.42630e+06    8.57456e+05   -3.56884e+06   -3.52853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.03551e+02    4.51779e+01    4.86917e-06

           Step           Time
       43400000    86800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31316e+03    2.52471e+04    1.72124e+04    1.56294e+03   -4.30509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86486e+03    1.44070e+05    7.38576e+05   -4.12148e+04   -5.34676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44980e+04   -4.42393e+06    8.56739e+05   -3.56719e+06   -3.52837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09909e+02   -2.02924e+02   -1.96797e+01    4.73893e-06

           Step           Time
       43405000    86810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08605e+03    2.50568e+04    1.71139e+04    1.52846e+03   -4.35269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97026e+03    1.43916e+05    7.38962e+05   -4.12207e+04   -5.34898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47392e+04   -4.42618e+06    8.56802e+05   -3.56938e+06   -3.52815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09931e+02   -2.02982e+02   -2.38969e+01    4.81952e-06

           Step           Time
       43410000    86820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22035e+03    2.54344e+04    1.69934e+04    1.46052e+03   -4.24013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08909e+03    1.43655e+05    7.37037e+05   -4.12764e+04   -5.34552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45638e+04   -4.42458e+06    8.57248e+05   -3.56733e+06   -3.52797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.03530e+02    1.41758e+01    4.85050e-06

           Step           Time
       43415000    86830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42198e+03    2.50478e+04    1.70775e+04    1.64461e+03   -4.22187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03552e+03    1.43697e+05    7.34888e+05   -4.11815e+04   -5.34368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.51308e+04   -4.42414e+06    8.57662e+05   -3.56647e+06   -3.52773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.02596e+02   -7.17607e+01    4.74760e-06

           Step           Time
       43420000    86840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12877e+03    2.49309e+04    1.71404e+04    1.57362e+03   -4.36465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95302e+03    1.44520e+05    7.41620e+05   -4.12791e+04   -5.35255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44985e+04   -4.42683e+06    8.53798e+05   -3.57303e+06   -3.52754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08845e+02   -2.03556e+02    8.30664e+01    4.73456e-06

           Step           Time
       43425000    86850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30751e+03    2.49552e+04    1.72147e+04    1.56429e+03   -4.18832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91689e+03    1.44971e+05    7.31527e+05   -4.12180e+04   -5.33844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47408e+04   -4.42165e+06    8.56502e+05   -3.56515e+06   -3.52738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.02954e+02   -1.27109e+02    4.69865e-06

           Step           Time
       43430000    86860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20381e+03    2.52440e+04    1.73262e+04    1.53642e+03   -4.32765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87443e+03    1.44260e+05    7.39510e+05   -4.12331e+04   -5.35149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49177e+04   -4.42718e+06    8.61975e+05   -3.56520e+06   -3.52718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11803e+02   -2.03103e+02   -1.03223e+00    4.89821e-06

           Step           Time
       43435000    86870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41082e+03    2.50574e+04    1.71935e+04    1.68316e+03   -4.26154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78371e+03    1.44635e+05    7.40072e+05   -4.12689e+04   -5.34916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43747e+04   -4.42449e+06    8.55501e+05   -3.56898e+06   -3.52691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09461e+02   -2.03456e+02    2.63772e+01    4.77142e-06

           Step           Time
       43440000    86880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16540e+03    2.51733e+04    1.70619e+04    1.48951e+03   -4.27855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96248e+03    1.44674e+05    7.43378e+05   -4.12350e+04   -5.35283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46094e+04   -4.42483e+06    8.56878e+05   -3.56795e+06   -3.52672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09959e+02   -2.03122e+02    9.08063e+01    4.72426e-06

           Step           Time
       43445000    86890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99996e+03    2.49486e+04    1.70567e+04    1.53355e+03   -4.32317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98393e+03    1.44130e+05    7.40835e+05   -4.12080e+04   -5.35758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45649e+04   -4.43306e+06    8.59120e+05   -3.57394e+06   -3.52655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10770e+02   -2.02857e+02   -7.77664e+00    4.92660e-06

           Step           Time
       43450000    86900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25788e+03    2.49119e+04    1.72069e+04    1.48530e+03   -4.25053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06244e+03    1.44004e+05    7.40044e+05   -4.12393e+04   -5.35396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46871e+04   -4.42980e+06    8.55311e+05   -3.57448e+06   -3.52632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09392e+02   -2.03164e+02    1.05464e+01    4.75257e-06

           Step           Time
       43455000    86910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13668e+03    2.47088e+04    1.69987e+04    1.50584e+03   -4.18909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06455e+03    1.44437e+05    7.40705e+05   -4.12224e+04   -5.35046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46519e+04   -4.42566e+06    8.55943e+05   -3.56972e+06   -3.52618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.02998e+02    6.06678e+01    4.85854e-06

           Step           Time
       43460000    86920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03232e+03    2.52786e+04    1.71204e+04    1.47428e+03   -4.34304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99445e+03    1.43738e+05    7.42757e+05   -4.12330e+04   -5.35541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44743e+04   -4.42912e+06    8.59789e+05   -3.56933e+06   -3.52603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.03103e+02    7.81805e+01    4.79742e-06

           Step           Time
       43465000    86930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94266e+03    2.50910e+04    1.71761e+04    1.57625e+03   -4.36186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92563e+03    1.44555e+05    7.38510e+05   -4.11560e+04   -5.34156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47483e+04   -4.41856e+06    8.57654e+05   -3.56090e+06   -3.52577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10240e+02   -2.02345e+02    2.70582e+01    4.88250e-06

           Step           Time
       43470000    86940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95162e+03    2.53687e+04    1.71044e+04    1.56987e+03   -4.33306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93567e+03    1.44015e+05    7.38520e+05   -4.12152e+04   -5.35178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42513e+04   -4.42961e+06    8.58108e+05   -3.57150e+06   -3.52561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.02928e+02   -4.63380e+00    4.89487e-06

           Step           Time
       43475000    86950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41759e+03    2.54167e+04    1.72805e+04    1.50068e+03   -4.46162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05518e+03    1.43401e+05    7.42103e+05   -4.12531e+04   -5.35374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47842e+04   -4.42750e+06    8.59000e+05   -3.56850e+06   -3.52536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10727e+02   -2.03300e+02    3.34145e+01    4.79000e-06

Writing checkpoint, step 43476900 at Tue Apr  2 13:30:13 2024


           Step           Time
       43480000    86960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06737e+03    2.53512e+04    1.71863e+04    1.48556e+03   -4.36304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01565e+03    1.43621e+05    7.39483e+05   -4.12370e+04   -5.34816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42365e+04   -4.42532e+06    8.57302e+05   -3.56802e+06   -3.52513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10112e+02   -2.03142e+02    2.21590e+01    4.92730e-06

           Step           Time
       43485000    86970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15794e+03    2.50849e+04    1.70308e+04    1.51451e+03   -4.38022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04288e+03    1.44496e+05    7.43317e+05   -4.12699e+04   -5.35292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47212e+04   -4.42520e+06    8.58345e+05   -3.56686e+06   -3.52490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10490e+02   -2.03466e+02    1.14240e+02    4.78193e-06

           Step           Time
       43490000    86980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45072e+03    2.50442e+04    1.71075e+04    1.64141e+03   -4.26510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90440e+03    1.43660e+05    7.43671e+05   -4.12817e+04   -5.35452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48445e+04   -4.42674e+06    8.56750e+05   -3.56999e+06   -3.52474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09913e+02   -2.03582e+02    6.33174e+01    4.81315e-06

           Step           Time
       43495000    86990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28160e+03    2.49206e+04    1.68839e+04    1.60081e+03   -4.36779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98902e+03    1.44215e+05    7.41716e+05   -4.12187e+04   -5.35242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43692e+04   -4.42703e+06    8.56821e+05   -3.57021e+06   -3.52452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.02962e+02    2.98716e+01    4.77342e-06

           Step           Time
       43500000    87000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11121e+03    2.55823e+04    1.72559e+04    1.62315e+03   -4.37088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99487e+03    1.44352e+05    7.39699e+05   -4.12125e+04   -5.34883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47786e+04   -4.42401e+06    8.59201e+05   -3.56481e+06   -3.52434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10799e+02   -2.02901e+02    2.61570e+01    4.75686e-06

           Step           Time
       43505000    87010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04156e+03    2.50630e+04    1.70375e+04    1.46251e+03   -4.31151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89558e+03    1.43947e+05    7.39122e+05   -4.12243e+04   -5.34844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47385e+04   -4.42567e+06    8.55473e+05   -3.57019e+06   -3.52418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.03016e+02    5.40036e+00    4.69273e-06

           Step           Time
       43510000    87020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23988e+03    2.45936e+04    1.71303e+04    1.58441e+03   -4.26362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86364e+03    1.43746e+05    7.34811e+05   -4.11921e+04   -5.34406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46459e+04   -4.42590e+06    8.55900e+05   -3.57000e+06   -3.52405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09605e+02   -2.02701e+02   -9.23680e+01    4.76887e-06

           Step           Time
       43515000    87030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90560e+03    2.49629e+04    1.69958e+04    1.47702e+03   -4.24996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94844e+03    1.44351e+05    7.36410e+05   -4.12102e+04   -5.35118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45392e+04   -4.43105e+06    8.54680e+05   -3.57637e+06   -3.52381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09164e+02   -2.02879e+02   -5.69365e+01    4.83231e-06

           Step           Time
       43520000    87040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93236e+03    2.50473e+04    1.71691e+04    1.48991e+03   -4.29121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10478e+03    1.44577e+05    7.36283e+05   -4.11564e+04   -5.34865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49337e+04   -4.42756e+06    8.56593e+05   -3.57097e+06   -3.52355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.02349e+02   -7.37212e+01    4.73758e-06

           Step           Time
       43525000    87050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29701e+03    2.47319e+04    1.71841e+04    1.56957e+03   -4.26839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99861e+03    1.44473e+05    7.38623e+05   -4.12604e+04   -5.35140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47086e+04   -4.42834e+06    8.56589e+05   -3.57175e+06   -3.52337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09854e+02   -2.03373e+02   -2.61671e+01    4.66915e-06

           Step           Time
       43530000    87060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25299e+03    2.50791e+04    1.70610e+04    1.55218e+03   -4.31019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95302e+03    1.43872e+05    7.37673e+05   -4.12026e+04   -5.34876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46246e+04   -4.42721e+06    8.53775e+05   -3.57343e+06   -3.52318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08836e+02   -2.02803e+02   -2.60749e+01    4.74923e-06

           Step           Time
       43535000    87070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35401e+03    2.54219e+04    1.70150e+04    1.52846e+03   -4.35457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91786e+03    1.43722e+05    7.36942e+05   -4.11781e+04   -5.34621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46985e+04   -4.42515e+06    8.58963e+05   -3.56618e+06   -3.52299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10713e+02   -2.02563e+02   -5.26362e+01    4.59654e-06

           Step           Time
       43540000    87080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28061e+03    2.47295e+04    1.70007e+04    1.68533e+03   -4.41797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91630e+03    1.43862e+05    7.38325e+05   -4.12154e+04   -5.34708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45459e+04   -4.42537e+06    8.57112e+05   -3.56826e+06   -3.52282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10044e+02   -2.02929e+02   -3.55110e+01    4.71346e-06

           Step           Time
       43545000    87090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18633e+03    2.51316e+04    1.70885e+04    1.53843e+03   -4.30651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04110e+03    1.43779e+05    7.44164e+05   -4.12876e+04   -5.35851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46003e+04   -4.43057e+06    8.58779e+05   -3.57180e+06   -3.52263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10647e+02   -2.03640e+02    8.76857e+01    4.80130e-06

           Step           Time
       43550000    87100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97829e+03    2.51526e+04    1.71363e+04    1.50115e+03   -4.40250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97989e+03    1.44032e+05    7.32689e+05   -4.11237e+04   -5.33838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47091e+04   -4.42173e+06    8.56418e+05   -3.56531e+06   -3.52245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.02029e+02   -1.14404e+02    4.73311e-06

           Step           Time
       43555000    87110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10042e+03    2.50680e+04    1.68751e+04    1.52477e+03   -4.33335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01448e+03    1.44377e+05    7.38950e+05   -4.11830e+04   -5.35076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45913e+04   -4.42778e+06    8.54097e+05   -3.57368e+06   -3.52221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08953e+02   -2.02611e+02   -4.13341e+01    4.70249e-06

           Step           Time
       43560000    87120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26880e+03    2.49803e+04    1.71587e+04    1.62360e+03   -4.26566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02129e+03    1.43647e+05    7.40757e+05   -4.12579e+04   -5.35341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48117e+04   -4.42866e+06    8.56792e+05   -3.57187e+06   -3.52200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.03348e+02    3.84187e+01    4.60419e-06

           Step           Time
       43565000    87130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23038e+03    2.48982e+04    1.68339e+04    1.64364e+03   -4.23530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94886e+03    1.44041e+05    7.36969e+05   -4.12747e+04   -5.34574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44213e+04   -4.42526e+06    8.56521e+05   -3.56874e+06   -3.52186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09830e+02   -2.03513e+02   -2.54736e+01    4.70225e-06

           Step           Time
       43570000    87140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32290e+03    2.58028e+04    1.72232e+04    1.56674e+03   -4.25332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97006e+03    1.43970e+05    7.33842e+05   -4.12215e+04   -5.34080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48131e+04   -4.42176e+06    8.61468e+05   -3.56029e+06   -3.52162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11619e+02   -2.02989e+02   -5.21962e+01    4.69816e-06

           Step           Time
       43575000    87150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16784e+03    2.51495e+04    1.72272e+04    1.52210e+03   -4.22761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89536e+03    1.43982e+05    7.37313e+05   -4.11724e+04   -5.34902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46320e+04   -4.42753e+06    8.54746e+05   -3.57278e+06   -3.52140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09188e+02   -2.02507e+02   -5.13895e+01    4.72761e-06

           Step           Time
       43580000    87160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34588e+03    2.52585e+04    1.70330e+04    1.57216e+03   -4.39023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83561e+03    1.43914e+05    7.38108e+05   -4.12065e+04   -5.34838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44257e+04   -4.42648e+06    8.56005e+05   -3.57048e+06   -3.52124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09643e+02   -2.02842e+02   -3.04521e+01    4.65229e-06

           Step           Time
       43585000    87170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05888e+03    2.53196e+04    1.69566e+04    1.49882e+03   -4.39926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98416e+03    1.43508e+05    7.37136e+05   -4.12831e+04   -5.34886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48108e+04   -4.42827e+06    8.57288e+05   -3.57098e+06   -3.52107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.03596e+02   -1.50813e+01    4.69257e-06

           Step           Time
       43590000    87180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39196e+03    2.51895e+04    1.72332e+04    1.52905e+03   -4.16741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88196e+03    1.43832e+05    7.37103e+05   -4.12289e+04   -5.34613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46573e+04   -4.42471e+06    8.60310e+05   -3.56440e+06   -3.52085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11200e+02   -2.03062e+02   -4.17063e+01    4.89580e-06

           Step           Time
       43595000    87190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43144e+03    2.49857e+04    1.71108e+04    1.54626e+03   -4.18314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89969e+03    1.43664e+05    7.40330e+05   -4.11982e+04   -5.34921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49418e+04   -4.42468e+06    8.59397e+05   -3.56528e+06   -3.52066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10870e+02   -2.02761e+02    8.36345e+00    4.77102e-06

           Step           Time
       43600000    87200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11537e+03    2.56206e+04    1.70743e+04    1.64994e+03   -4.16173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92077e+03    1.44124e+05    7.40923e+05   -4.12788e+04   -5.35411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46662e+04   -4.42846e+06    8.58732e+05   -3.56973e+06   -3.52039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10630e+02   -2.03553e+02    3.77392e+01    4.75227e-06

           Step           Time
       43605000    87210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90184e+03    2.53783e+04    1.70900e+04    1.60891e+03   -4.35667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00922e+03    1.44087e+05    7.37486e+05   -4.11939e+04   -5.34860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47276e+04   -4.42686e+06    8.58590e+05   -3.56827e+06   -3.52023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10578e+02   -2.02718e+02   -1.94036e+01    4.73646e-06

           Step           Time
       43610000    87220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89651e+03    2.51936e+04    1.69944e+04    1.53189e+03   -4.26389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00874e+03    1.43320e+05    7.33437e+05   -4.12520e+04   -5.33951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45719e+04   -4.42307e+06    8.55254e+05   -3.56782e+06   -3.52004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09372e+02   -2.03289e+02   -4.31746e+01    4.75120e-06

           Step           Time
       43615000    87230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86424e+03    2.54296e+04    1.71385e+04    1.58623e+03   -4.28801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12329e+03    1.44418e+05    7.37200e+05   -4.11660e+04   -5.34374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46832e+04   -4.42175e+06    8.55577e+05   -3.56617e+06   -3.51977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09488e+02   -2.02444e+02   -3.94899e+00    4.62415e-06

           Step           Time
       43620000    87240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34322e+03    2.55284e+04    1.70046e+04    1.57809e+03   -4.30222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91842e+03    1.43571e+05    7.35954e+05   -4.12127e+04   -5.34460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48719e+04   -4.42435e+06    8.55699e+05   -3.56865e+06   -3.51958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.02902e+02   -3.92388e+01    4.71611e-06

           Step           Time
       43625000    87250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96322e+03    2.50229e+04    1.73352e+04    1.53487e+03   -4.44724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01804e+03    1.43777e+05    7.38324e+05   -4.12521e+04   -5.34769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46980e+04   -4.42571e+06    8.54489e+05   -3.57122e+06   -3.51946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09095e+02   -2.03290e+02   -2.28119e+01    4.64176e-06

           Step           Time
       43630000    87260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20698e+03    2.51398e+04    1.73099e+04    1.63635e+03   -4.23608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83692e+03    1.44352e+05    7.35319e+05   -4.12612e+04   -5.34465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44609e+04   -4.42489e+06    8.58640e+05   -3.56625e+06   -3.51930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10596e+02   -2.03380e+02   -4.99635e+01    4.70422e-06

           Step           Time
       43635000    87270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18824e+03    2.55518e+04    1.72395e+04    1.50853e+03   -4.27219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96526e+03    1.43703e+05    7.37888e+05   -4.12190e+04   -5.34814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45031e+04   -4.42608e+06    8.58804e+05   -3.56727e+06   -3.51902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10656e+02   -2.02964e+02   -3.05562e+01    4.76103e-06

           Step           Time
       43640000    87280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20829e+03    2.55974e+04    1.69749e+04    1.49443e+03   -4.24472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94791e+03    1.43701e+05    7.37757e+05   -4.12175e+04   -5.34667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46233e+04   -4.42483e+06    8.59174e+05   -3.56565e+06   -3.51886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10790e+02   -2.02950e+02   -3.22502e+01    4.80355e-06

           Step           Time
       43645000    87290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03952e+03    2.54415e+04    1.70903e+04    1.59833e+03   -4.26580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94582e+03    1.43218e+05    7.41189e+05   -4.12186e+04   -5.34797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47995e+04   -4.42313e+06    8.55565e+05   -3.56756e+06   -3.51861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09484e+02   -2.02960e+02    3.88594e+01    4.95712e-06

           Step           Time
       43650000    87300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19414e+03    2.52423e+04    1.69518e+04    1.55933e+03   -4.22240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80029e+03    1.43756e+05    7.41439e+05   -4.13224e+04   -5.35245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43647e+04   -4.42769e+06    8.56502e+05   -3.57119e+06   -3.51847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09823e+02   -2.03983e+02    5.89018e+01    4.77781e-06

           Step           Time
       43655000    87310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08992e+03    2.50593e+04    1.73877e+04    1.59578e+03   -4.39151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92967e+03    1.43879e+05    7.39118e+05   -4.12336e+04   -5.35089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48038e+04   -4.42765e+06    8.56186e+05   -3.57146e+06   -3.51825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09709e+02   -2.03108e+02   -2.14359e+01    4.83648e-06

           Step           Time
       43660000    87320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18626e+03    2.53319e+04    1.68478e+04    1.49104e+03   -4.25368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00825e+03    1.43547e+05    7.35571e+05   -4.12394e+04   -5.34752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46837e+04   -4.42835e+06    8.56240e+05   -3.57211e+06   -3.51805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.03165e+02   -5.37472e+01    4.80790e-06

           Step           Time
       43665000    87330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22105e+03    2.56473e+04    1.70653e+04    1.74567e+03   -4.25900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84376e+03    1.43038e+05    7.35401e+05   -4.11979e+04   -5.34537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46127e+04   -4.42626e+06    8.53628e+05   -3.57263e+06   -3.51776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08783e+02   -2.02758e+02   -9.62352e+01    4.70208e-06

           Step           Time
       43670000    87340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46328e+03    2.50308e+04    1.69518e+04    1.59727e+03   -4.37875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02656e+03    1.43400e+05    7.36652e+05   -4.12064e+04   -5.34525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45305e+04   -4.42519e+06    8.58335e+05   -3.56685e+06   -3.51762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10486e+02   -2.02841e+02   -2.01324e+01    4.81615e-06

           Step           Time
       43675000    87350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17458e+03    2.53055e+04    1.70041e+04    1.47377e+03   -4.17637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04583e+03    1.43232e+05    7.40878e+05   -4.12508e+04   -5.35312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42152e+04   -4.42922e+06    8.56818e+05   -3.57241e+06   -3.51742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.03278e+02    5.85506e+00    4.66254e-06

           Step           Time
       43680000    87360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06699e+03    2.52117e+04    1.70316e+04    1.59547e+03   -4.35921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88187e+03    1.44104e+05    7.33913e+05   -4.11774e+04   -5.34232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48014e+04   -4.42425e+06    8.57673e+05   -3.56658e+06   -3.51725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.02555e+02   -1.18549e+02    4.76632e-06

           Step           Time
       43685000    87370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13020e+03    2.49970e+04    1.71692e+04    1.49436e+03   -4.38112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89163e+03    1.44104e+05    7.36772e+05   -4.12342e+04   -5.34588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45803e+04   -4.42536e+06    8.56791e+05   -3.56856e+06   -3.51708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.03114e+02   -4.73274e+00    4.69815e-06

           Step           Time
       43690000    87380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17581e+03    2.52946e+04    1.71261e+04    1.53088e+03   -4.25682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00684e+03    1.44264e+05    7.39725e+05   -4.12043e+04   -5.34982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44867e+04   -4.42567e+06    8.58062e+05   -3.56761e+06   -3.51688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10387e+02   -2.02820e+02    2.84811e+01    4.77535e-06

           Step           Time
       43695000    87390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99564e+03    2.52998e+04    1.69275e+04    1.49015e+03   -4.41178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96670e+03    1.44456e+05    7.37228e+05   -4.12014e+04   -5.34489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47223e+04   -4.42342e+06    8.56016e+05   -3.56740e+06   -3.51660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.02792e+02   -7.42218e-01    4.81544e-06

Writing checkpoint, step 43697900 at Tue Apr  2 13:45:13 2024


           Step           Time
       43700000    87400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21197e+03    2.50655e+04    1.69794e+04    1.53832e+03   -4.26560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97451e+03    1.44220e+05    7.38472e+05   -4.12665e+04   -5.35093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47496e+04   -4.42825e+06    8.55514e+05   -3.57274e+06   -3.51636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09466e+02   -2.03432e+02   -3.76726e+00    4.74701e-06

           Step           Time
       43705000    87410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39209e+03    2.51292e+04    1.70191e+04    1.56199e+03   -4.35389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08416e+03    1.44066e+05    7.38347e+05   -4.12310e+04   -5.34458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47627e+04   -4.42181e+06    8.58466e+05   -3.56334e+06   -3.51622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10533e+02   -2.03083e+02    2.68881e+01    4.79064e-06

           Step           Time
       43710000    87420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22535e+03    2.51191e+04    1.71155e+04    1.64387e+03   -4.33068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92517e+03    1.44507e+05    7.35597e+05   -4.11200e+04   -5.34567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49581e+04   -4.42503e+06    8.59283e+05   -3.56575e+06   -3.51607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10829e+02   -2.01992e+02   -9.26977e+01    4.55380e-06

           Step           Time
       43715000    87430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27338e+03    2.50953e+04    1.68981e+04    1.49849e+03   -4.35257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83245e+03    1.44093e+05    7.44047e+05   -4.11755e+04   -5.35626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46861e+04   -4.42836e+06    8.55368e+05   -3.57299e+06   -3.51584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09413e+02   -2.02537e+02    3.29921e+01    4.69196e-06

           Step           Time
       43720000    87440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11666e+03    2.47446e+04    1.70190e+04    1.52254e+03   -4.32932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82351e+03    1.44756e+05    7.38192e+05   -4.12214e+04   -5.34813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47859e+04   -4.42572e+06    8.54208e+05   -3.57151e+06   -3.51563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08993e+02   -2.02988e+02   -3.33959e+01    4.73398e-06

           Step           Time
       43725000    87450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37255e+03    2.52822e+04    1.70619e+04    1.55200e+03   -4.35335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.76925e+03    1.43849e+05    7.40125e+05   -4.12177e+04   -5.34974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45789e+04   -4.42572e+06    8.57664e+05   -3.56806e+06   -3.51541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.02952e+02    8.78938e+00    4.63032e-06

           Step           Time
       43730000    87460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95843e+03    2.48841e+04    1.71653e+04    1.51789e+03   -4.32857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93053e+03    1.44312e+05    7.38778e+05   -4.12324e+04   -5.35200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45955e+04   -4.42942e+06    8.57013e+05   -3.57241e+06   -3.51526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10008e+02   -2.03096e+02   -1.66499e+01    4.68910e-06

           Step           Time
       43735000    87470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12209e+03    2.50066e+04    1.71624e+04    1.53254e+03   -4.22755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93261e+03    1.43734e+05    7.41359e+05   -4.12139e+04   -5.35138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45012e+04   -4.42647e+06    8.54414e+05   -3.57206e+06   -3.51502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09068e+02   -2.02915e+02    2.47683e+01    4.71015e-06

           Step           Time
       43740000    87480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10579e+03    2.53782e+04    1.70429e+04    1.59162e+03   -4.17715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91658e+03    1.43613e+05    7.38240e+05   -4.11534e+04   -5.34535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47812e+04   -4.42302e+06    8.57207e+05   -3.56581e+06   -3.51484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10078e+02   -2.02320e+02   -1.76213e+01    4.63388e-06

           Step           Time
       43745000    87490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03895e+03    2.46669e+04    1.70613e+04    1.51538e+03   -4.26522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05383e+03    1.43938e+05    7.37310e+05   -4.11729e+04   -5.34893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43596e+04   -4.42842e+06    8.55793e+05   -3.57263e+06   -3.51472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09567e+02   -2.02511e+02   -6.55475e+01    4.81246e-06

           Step           Time
       43750000    87500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28845e+03    2.54538e+04    1.69426e+04    1.51967e+03   -4.24378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92848e+03    1.44206e+05    7.44188e+05   -4.12624e+04   -5.35650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45843e+04   -4.42789e+06    8.57799e+05   -3.57009e+06   -3.51438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.03392e+02    7.97163e+01    4.80708e-06

           Step           Time
       43755000    87510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14743e+03    2.55658e+04    1.71617e+04    1.49420e+03   -4.30329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03801e+03    1.44042e+05    7.40126e+05   -4.12786e+04   -5.35276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48760e+04   -4.42789e+06    8.58444e+05   -3.56944e+06   -3.51424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10525e+02   -2.03552e+02    6.58859e+01    4.67365e-06

           Step           Time
       43760000    87520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25417e+03    2.51728e+04    1.69232e+04    1.52185e+03   -4.36853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95047e+03    1.44107e+05    7.41922e+05   -4.12071e+04   -5.35042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47575e+04   -4.42439e+06    8.56543e+05   -3.56784e+06   -3.51399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09838e+02   -2.02847e+02    1.90153e+01    4.81002e-06

           Step           Time
       43765000    87530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09550e+03    2.51704e+04    1.69279e+04    1.62183e+03   -4.21768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05365e+03    1.43482e+05    7.37949e+05   -4.12559e+04   -5.34592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45237e+04   -4.42457e+06    8.58934e+05   -3.56563e+06   -3.51383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10703e+02   -2.03327e+02    2.47784e+01    4.91421e-06

           Step           Time
       43770000    87540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12912e+03    2.51861e+04    1.71435e+04    1.63824e+03   -4.35312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08882e+03    1.43996e+05    7.38307e+05   -4.11972e+04   -5.34925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49292e+04   -4.42638e+06    8.59299e+05   -3.56708e+06   -3.51370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10835e+02   -2.02750e+02   -2.47610e+01    4.77501e-06

           Step           Time
       43775000    87550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08560e+03    2.49638e+04    1.72169e+04    1.53812e+03   -4.28386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81533e+03    1.43345e+05    7.39352e+05   -4.12364e+04   -5.34988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45028e+04   -4.42758e+06    8.55641e+05   -3.57194e+06   -3.51346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09511e+02   -2.03136e+02   -2.61439e+01    4.69862e-06

           Step           Time
       43780000    87560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27368e+03    2.50674e+04    1.70899e+04    1.48964e+03   -4.21918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06673e+03    1.43782e+05    7.41024e+05   -4.12990e+04   -5.35179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46518e+04   -4.42686e+06    8.55472e+05   -3.57139e+06   -3.51323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.03753e+02    4.45407e+01    4.59224e-06

           Step           Time
       43785000    87570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26186e+03    2.49145e+04    1.69244e+04    1.54684e+03   -4.22653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04840e+03    1.43609e+05    7.33850e+05   -4.11988e+04   -5.34529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47646e+04   -4.42780e+06    8.53830e+05   -3.57397e+06   -3.51301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08856e+02   -2.02766e+02   -9.85234e+01    4.84461e-06

           Step           Time
       43790000    87580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53934e+03    2.49045e+04    1.69084e+04    1.59864e+03   -4.33274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94363e+03    1.44089e+05    7.41335e+05   -4.12662e+04   -5.35157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47796e+04   -4.42607e+06    8.56540e+05   -3.56953e+06   -3.51281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09837e+02   -2.03429e+02    7.20932e+01    4.83525e-06

           Step           Time
       43795000    87590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18960e+03    2.51514e+04    1.68566e+04    1.49993e+03   -4.31479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82244e+03    1.43552e+05    7.38691e+05   -4.12110e+04   -5.34985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46151e+04   -4.42799e+06    8.54328e+05   -3.57367e+06   -3.51263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09036e+02   -2.02886e+02   -4.31613e+01    4.82630e-06

           Step           Time
       43800000    87600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94884e+03    2.49297e+04    1.69730e+04    1.56163e+03   -4.35464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11568e+03    1.42949e+05    7.38969e+05   -4.12713e+04   -5.34698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48155e+04   -4.42535e+06    8.54122e+05   -3.57122e+06   -3.51242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08962e+02   -2.03480e+02    3.63133e+01    4.89721e-06

           Step           Time
       43805000    87610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46596e+03    2.52609e+04    1.69883e+04    1.56107e+03   -4.26276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97734e+03    1.42557e+05    7.38890e+05   -4.12516e+04   -5.35259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44965e+04   -4.43091e+06    8.56816e+05   -3.57409e+06   -3.51216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.03285e+02   -1.42035e+01    4.68066e-06

           Step           Time
       43810000    87620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08057e+03    2.51840e+04    1.70623e+04    1.54876e+03   -4.40417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92269e+03    1.43719e+05    7.39313e+05   -4.12032e+04   -5.35072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48892e+04   -4.42761e+06    8.58333e+05   -3.56928e+06   -3.51202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10485e+02   -2.02810e+02   -3.43341e+01    4.74072e-06

           Step           Time
       43815000    87630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08794e+03    2.50796e+04    1.69116e+04    1.51014e+03   -4.22789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94728e+03    1.44073e+05    7.39026e+05   -4.12165e+04   -5.34865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47065e+04   -4.42575e+06    8.57859e+05   -3.56789e+06   -3.51182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10314e+02   -2.02940e+02    3.01070e+00    4.77457e-06

           Step           Time
       43820000    87640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14702e+03    2.56761e+04    1.68744e+04    1.47418e+03   -4.42833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97536e+03    1.43984e+05    7.36338e+05   -4.12791e+04   -5.34732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45565e+04   -4.42701e+06    8.57348e+05   -3.56966e+06   -3.51157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.03556e+02   -4.05125e+01    4.75505e-06

           Step           Time
       43825000    87650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29769e+03    2.49674e+04    1.69273e+04    1.64535e+03   -4.33955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04170e+03    1.43836e+05    7.38307e+05   -4.11865e+04   -5.34980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48238e+04   -4.42748e+06    8.55672e+05   -3.57180e+06   -3.51138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09523e+02   -2.02646e+02   -3.64498e+01    4.69847e-06

           Step           Time
       43830000    87660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.76378e+03    2.51593e+04    1.69008e+04    1.50432e+03   -4.24152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97026e+03    1.44141e+05    7.37876e+05   -4.12551e+04   -5.34723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48513e+04   -4.42556e+06    8.55786e+05   -3.56977e+06   -3.51117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09564e+02   -2.03320e+02    1.40612e+01    4.82856e-06

           Step           Time
       43835000    87670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20173e+03    2.51466e+04    1.72363e+04    1.65239e+03   -4.44659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98978e+03    1.44326e+05    7.38761e+05   -4.12569e+04   -5.35010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45676e+04   -4.42693e+06    8.59732e+05   -3.56719e+06   -3.51104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10991e+02   -2.03338e+02    1.01327e+01    4.78097e-06

           Step           Time
       43840000    87680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92026e+03    2.51815e+04    1.68668e+04    1.55881e+03   -4.45970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06194e+03    1.44472e+05    7.36205e+05   -4.11987e+04   -5.34235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46114e+04   -4.42213e+06    8.54982e+05   -3.56714e+06   -3.51078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09273e+02   -2.02765e+02   -1.53854e+01    4.68556e-06

           Step           Time
       43845000    87690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96915e+03    2.55176e+04    1.69704e+04    1.52763e+03   -4.41988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88364e+03    1.43858e+05    7.40807e+05   -4.11747e+04   -5.35183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47146e+04   -4.42718e+06    8.59921e+05   -3.56726e+06   -3.51059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11060e+02   -2.02529e+02    9.86079e+00    4.87582e-06

           Step           Time
       43850000    87700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24081e+03    2.52179e+04    1.69907e+04    1.49931e+03   -4.28298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92317e+03    1.44241e+05    7.37796e+05   -4.11584e+04   -5.34504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47509e+04   -4.42282e+06    8.58340e+05   -3.56448e+06   -3.51035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.02369e+02   -3.12552e+01    4.79604e-06

           Step           Time
       43855000    87710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02812e+03    2.52085e+04    1.70674e+04    1.55004e+03   -4.14928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86048e+03    1.44170e+05    7.36517e+05   -4.11317e+04   -5.34588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47298e+04   -4.42503e+06    8.58461e+05   -3.56657e+06   -3.51022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10532e+02   -2.02107e+02   -7.29908e+01    4.73258e-06

           Step           Time
       43860000    87720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05110e+03    2.51890e+04    1.69971e+04    1.52408e+03   -4.39447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99160e+03    1.43793e+05    7.38975e+05   -4.12731e+04   -5.35226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43058e+04   -4.43010e+06    8.57749e+05   -3.57235e+06   -3.50998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10274e+02   -2.03497e+02    2.70387e+01    4.64749e-06

           Step           Time
       43865000    87730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45516e+03    2.53538e+04    1.68955e+04    1.49276e+03   -4.31725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78322e+03    1.44212e+05    7.40460e+05   -4.11832e+04   -5.34689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49408e+04   -4.42180e+06    8.58422e+05   -3.56338e+06   -3.50972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10517e+02   -2.02612e+02    2.04194e+01    4.82707e-06

           Step           Time
       43870000    87740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20013e+03    2.52876e+04    1.73064e+04    1.55242e+03   -4.50310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95026e+03    1.43501e+05    7.38287e+05   -4.12778e+04   -5.34773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47613e+04   -4.42566e+06    8.57272e+05   -3.56839e+06   -3.50956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10102e+02   -2.03543e+02    8.13110e-01    4.70930e-06

           Step           Time
       43875000    87750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22395e+03    2.51076e+04    1.69504e+04    1.46225e+03   -4.29775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04855e+03    1.43686e+05    7.40866e+05   -4.12617e+04   -5.35289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45652e+04   -4.42854e+06    8.54252e+05   -3.57429e+06   -3.50931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09009e+02   -2.03385e+02    5.27395e+01    4.72850e-06

           Step           Time
       43880000    87760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00749e+03    2.54169e+04    1.72120e+04    1.45454e+03   -4.35850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92921e+03    1.44023e+05    7.41424e+05   -4.11963e+04   -5.35173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47674e+04   -4.42605e+06    8.54474e+05   -3.57158e+06   -3.50912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09089e+02   -2.02742e+02    1.40760e+01    4.64515e-06

           Step           Time
       43885000    87770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16369e+03    2.48481e+04    1.71880e+04    1.60128e+03   -4.31657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92611e+03    1.44068e+05    7.36384e+05   -4.11800e+04   -5.34447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46014e+04   -4.42418e+06    8.57364e+05   -3.56682e+06   -3.50897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.02581e+02   -7.96090e+01    4.69335e-06

           Step           Time
       43890000    87780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09647e+03    2.52744e+04    1.70843e+04    1.55503e+03   -4.32511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82449e+03    1.43603e+05    7.40488e+05   -4.11839e+04   -5.35021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48321e+04   -4.42596e+06    8.55397e+05   -3.57056e+06   -3.50876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09423e+02   -2.02619e+02   -3.27855e+01    4.69171e-06

           Step           Time
       43895000    87790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19311e+03    2.50701e+04    1.68927e+04    1.50660e+03   -4.39384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90043e+03    1.44296e+05    7.37773e+05   -4.12370e+04   -5.35129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45605e+04   -4.42973e+06    8.55808e+05   -3.57392e+06   -3.50856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.03141e+02   -2.45281e+01    4.73801e-06

           Step           Time
       43900000    87800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28131e+03    2.51283e+04    1.69249e+04    1.54627e+03   -4.27772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06240e+03    1.43815e+05    7.36219e+05   -4.12361e+04   -5.34732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45847e+04   -4.42727e+06    8.53108e+05   -3.57417e+06   -3.50834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08595e+02   -2.03133e+02   -2.23684e+01    4.77589e-06

           Step           Time
       43905000    87810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30031e+03    2.51135e+04    1.72266e+04    1.67653e+03   -4.35294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84577e+03    1.44007e+05    7.40940e+05   -4.12807e+04   -5.35130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47813e+04   -4.42605e+06    8.58832e+05   -3.56721e+06   -3.50812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10666e+02   -2.03572e+02    5.44559e+01    4.74280e-06

           Step           Time
       43910000    87820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49306e+03    2.51354e+04    1.70474e+04    1.42054e+03   -4.22475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98156e+03    1.43555e+05    7.40021e+05   -4.12281e+04   -5.34869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46150e+04   -4.42487e+06    8.58758e+05   -3.56611e+06   -3.50797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10639e+02   -2.03054e+02    2.03575e+01    4.87595e-06

           Step           Time
       43915000    87830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32068e+03    2.49115e+04    1.71965e+04    1.48584e+03   -4.39745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01183e+03    1.44086e+05    7.40258e+05   -4.11613e+04   -5.35012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46907e+04   -4.42572e+06    8.56708e+05   -3.56901e+06   -3.50777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09898e+02   -2.02398e+02   -2.60132e+00    4.74211e-06

Writing checkpoint, step 43915100 at Tue Apr  2 14:00:18 2024


           Step           Time
       43920000    87840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22359e+03    2.50257e+04    1.71017e+04    1.61123e+03   -4.27011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06014e+03    1.44304e+05    7.38010e+05   -4.12456e+04   -5.34710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50990e+04   -4.42418e+06    8.57668e+05   -3.56651e+06   -3.50753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.03226e+02    2.17199e+01    4.70949e-06

           Step           Time
       43925000    87850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19911e+03    2.52132e+04    1.70695e+04    1.50898e+03   -4.31420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83700e+03    1.44108e+05    7.38309e+05   -4.12694e+04   -5.35094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44454e+04   -4.42884e+06    8.56212e+05   -3.57263e+06   -3.50734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.03461e+02   -7.97232e+00    4.77686e-06

           Step           Time
       43930000    87860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32168e+03    2.53726e+04    1.69057e+04    1.55839e+03   -4.32043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.76381e+03    1.43875e+05    7.34639e+05   -4.12462e+04   -5.34365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45502e+04   -4.42523e+06    8.53701e+05   -3.57153e+06   -3.50718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08810e+02   -2.03233e+02   -8.63331e+01    4.83654e-06

           Step           Time
       43935000    87870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10227e+03    2.51072e+04    1.70119e+04    1.48527e+03   -4.30192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86684e+03    1.44617e+05    7.39837e+05   -4.12413e+04   -5.35164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46944e+04   -4.42747e+06    8.57538e+05   -3.56993e+06   -3.50701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10198e+02   -2.03184e+02    9.16251e+00    4.86086e-06

           Step           Time
       43940000    87880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19088e+03    2.49721e+04    1.69659e+04    1.66031e+03   -4.37858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91778e+03    1.44277e+05    7.40774e+05   -4.12003e+04   -5.35391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48266e+04   -4.42890e+06    8.56550e+05   -3.57236e+06   -3.50671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09840e+02   -2.02781e+02   -1.23566e+01    4.68673e-06

           Step           Time
       43945000    87890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38987e+03    2.53653e+04    1.71611e+04    1.62650e+03   -4.41758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99379e+03    1.43914e+05    7.37180e+05   -4.12181e+04   -5.34629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46763e+04   -4.42462e+06    8.60637e+05   -3.56398e+06   -3.50656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11319e+02   -2.02956e+02   -1.82589e+01    4.74062e-06

           Step           Time
       43950000    87900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06065e+03    2.48651e+04    1.67869e+04    1.48792e+03   -4.37619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98287e+03    1.44015e+05    7.41524e+05   -4.12704e+04   -5.35311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44883e+04   -4.42854e+06    8.56712e+05   -3.57183e+06   -3.50639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09899e+02   -2.03470e+02    2.57947e+01    4.73714e-06

           Step           Time
       43955000    87910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30235e+03    2.51639e+04    1.70111e+04    1.49583e+03   -4.18355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99047e+03    1.43944e+05    7.37242e+05   -4.12847e+04   -5.34576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48232e+04   -4.42425e+06    8.58545e+05   -3.56571e+06   -3.50614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10562e+02   -2.03611e+02    1.22125e+01    4.72112e-06

           Step           Time
       43960000    87920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19757e+03    2.52032e+04    1.71065e+04    1.54373e+03   -4.22786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94113e+03    1.43988e+05    7.39926e+05   -4.11774e+04   -5.34969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48229e+04   -4.42537e+06    8.56756e+05   -3.56861e+06   -3.50598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09915e+02   -2.02556e+02    2.62041e+01    4.75562e-06

           Step           Time
       43965000    87930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30742e+03    2.49427e+04    1.70040e+04    1.57677e+03   -4.44322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87850e+03    1.43501e+05    7.37368e+05   -4.11598e+04   -5.35000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45693e+04   -4.42945e+06    8.57183e+05   -3.57227e+06   -3.50575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.02383e+02   -7.92178e+01    4.73941e-06

           Step           Time
       43970000    87940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40432e+03    2.52150e+04    1.70851e+04    1.56808e+03   -4.40507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89595e+03    1.44095e+05    7.38050e+05   -4.12032e+04   -5.34562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46096e+04   -4.42330e+06    8.56387e+05   -3.56692e+06   -3.50547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.02809e+02   -3.08474e+01    4.82374e-06

           Step           Time
       43975000    87950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44347e+03    2.55052e+04    1.69542e+04    1.51318e+03   -4.21058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86777e+03    1.43568e+05    7.37128e+05   -4.12248e+04   -5.34779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48676e+04   -4.42638e+06    8.59747e+05   -3.56663e+06   -3.50529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10997e+02   -2.03021e+02   -5.11001e+01    4.62381e-06

           Step           Time
       43980000    87960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45281e+03    2.55853e+04    1.70416e+04    1.48294e+03   -4.19464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95633e+03    1.43996e+05    7.38973e+05   -4.12108e+04   -5.34705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46724e+04   -4.42329e+06    8.57188e+05   -3.56610e+06   -3.50515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.02884e+02    7.19191e+00    4.69078e-06

           Step           Time
       43985000    87970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17412e+03    2.51851e+04    1.70095e+04    1.57355e+03   -4.35212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91439e+03    1.43905e+05    7.34697e+05   -4.12078e+04   -5.34205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45553e+04   -4.42360e+06    8.55823e+05   -3.56777e+06   -3.50495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.02854e+02   -6.73852e+01    4.72985e-06

           Step           Time
       43990000    87980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11553e+03    2.52519e+04    1.71941e+04    1.51510e+03   -4.34117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87247e+03    1.44048e+05    7.38059e+05   -4.12036e+04   -5.34774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45901e+04   -4.42564e+06    8.55276e+05   -3.57037e+06   -3.50462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.02813e+02   -2.26259e+01    4.68428e-06

           Step           Time
       43995000    87990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31703e+03    2.49719e+04    1.71804e+04    1.65816e+03   -4.41472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81352e+03    1.44158e+05    7.37642e+05   -4.12836e+04   -5.34658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44380e+04   -4.42510e+06    8.57607e+05   -3.56750e+06   -3.50450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10223e+02   -2.03600e+02   -1.58186e+01    4.85718e-06

           Step           Time
       44000000    88000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46146e+03    2.55618e+04    1.69361e+04    1.54727e+03   -4.47548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87852e+03    1.43953e+05    7.37514e+05   -4.12970e+04   -5.34273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46157e+04   -4.42104e+06    8.58681e+05   -3.56236e+06   -3.50424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10611e+02   -2.03732e+02   -2.37421e+00    4.79720e-06

           Step           Time
       44005000    88010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14739e+03    2.50717e+04    1.67866e+04    1.52565e+03   -4.17392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87881e+03    1.43762e+05    7.42683e+05   -4.12728e+04   -5.35820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44576e+04   -4.43234e+06    8.55982e+05   -3.57636e+06   -3.50406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.03495e+02    1.29729e+01    4.72932e-06

           Step           Time
       44010000    88020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43719e+03    2.52953e+04    1.68983e+04    1.54180e+03   -4.38411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82307e+03    1.44399e+05    7.38918e+05   -4.12127e+04   -5.34637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47862e+04   -4.42287e+06    8.58054e+05   -3.56481e+06   -3.50384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10384e+02   -2.02903e+02   -2.35307e+00    4.80744e-06

           Step           Time
       44015000    88030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01605e+03    2.49773e+04    1.71418e+04    1.53512e+03   -4.28677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93136e+03    1.44510e+05    7.39024e+05   -4.12315e+04   -5.35088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47458e+04   -4.42752e+06    8.57997e+05   -3.56952e+06   -3.50365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10364e+02   -2.03088e+02   -2.08262e+01    4.70296e-06

           Step           Time
       44020000    88040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26740e+03    2.55162e+04    1.69972e+04    1.56076e+03   -4.37044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98744e+03    1.44218e+05    7.37499e+05   -4.12176e+04   -5.34732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47053e+04   -4.42516e+06    8.56511e+05   -3.56865e+06   -3.50339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.02951e+02   -1.20779e+01    4.67172e-06

           Step           Time
       44025000    88050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.53377e+03    2.51536e+04    1.69224e+04    1.58448e+03   -4.27396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.77129e+03    1.43687e+05    7.32636e+05   -4.12385e+04   -5.34428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48258e+04   -4.42768e+06    8.56743e+05   -3.57094e+06   -3.50326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.03156e+02   -1.17755e+02    4.65713e-06

           Step           Time
       44030000    88060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95900e+03    2.51440e+04    1.69278e+04    1.44722e+03   -4.32108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87937e+03    1.43508e+05    7.35295e+05   -4.12248e+04   -5.34349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43635e+04   -4.42551e+06    8.56265e+05   -3.56925e+06   -3.50310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09737e+02   -2.03022e+02   -8.36820e+01    4.65142e-06

           Step           Time
       44035000    88070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00202e+03    2.51797e+04    1.71444e+04    1.59182e+03   -4.43346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93076e+03    1.43805e+05    7.36567e+05   -4.12320e+04   -5.34664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48247e+04   -4.42626e+06    8.53743e+05   -3.57252e+06   -3.50283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08825e+02   -2.03092e+02   -2.49771e+01    4.61758e-06

           Step           Time
       44040000    88080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24452e+03    2.52623e+04    1.71416e+04    1.51147e+03   -4.25076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03868e+03    1.44108e+05    7.38536e+05   -4.12129e+04   -5.34340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47366e+04   -4.42028e+06    8.57960e+05   -3.56232e+06   -3.50263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10351e+02   -2.02905e+02    1.90518e+01    4.77106e-06

           Step           Time
       44045000    88090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23319e+03    2.54596e+04    1.71646e+04    1.52442e+03   -4.38768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91782e+03    1.44060e+05    7.37963e+05   -4.11846e+04   -5.34479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46073e+04   -4.42243e+06    8.58085e+05   -3.56434e+06   -3.50244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.02626e+02   -3.71849e+01    4.66039e-06

           Step           Time
       44050000    88100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13684e+03    2.54553e+04    1.69967e+04    1.55561e+03   -4.25601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00158e+03    1.44408e+05    7.39604e+05   -4.13008e+04   -5.34670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44958e+04   -4.42260e+06    8.58776e+05   -3.56382e+06   -3.50221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10646e+02   -2.03771e+02    7.00681e+01    4.62794e-06

           Step           Time
       44055000    88110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09412e+03    2.57081e+04    1.70397e+04    1.54386e+03   -4.24892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91400e+03    1.43877e+05    7.40109e+05   -4.12347e+04   -5.35001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44228e+04   -4.42578e+06    8.58650e+05   -3.56713e+06   -3.50201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10600e+02   -2.03119e+02    2.70583e+01    4.72224e-06

           Step           Time
       44060000    88120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25715e+03    2.49927e+04    1.70540e+04    1.64071e+03   -4.29674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97166e+03    1.43643e+05    7.39656e+05   -4.11584e+04   -5.35009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48481e+04   -4.42648e+06    8.56317e+05   -3.57016e+06   -3.50179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.02369e+02   -3.01648e+01    4.77138e-06

           Step           Time
       44065000    88130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24200e+03    2.51303e+04    1.71747e+04    1.64596e+03   -4.30701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05269e+03    1.43744e+05    7.41672e+05   -4.12225e+04   -5.35324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44613e+04   -4.42765e+06    8.56989e+05   -3.57066e+06   -3.50157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.02999e+02    3.07261e+01    4.66922e-06

           Step           Time
       44070000    88140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09380e+03    2.56545e+04    1.71139e+04    1.56344e+03   -4.35692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92046e+03    1.43798e+05    7.40214e+05   -4.12477e+04   -5.35217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45171e+04   -4.42790e+06    8.57832e+05   -3.57007e+06   -3.50140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10304e+02   -2.03247e+02   -8.78906e-01    4.62730e-06

           Step           Time
       44075000    88150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.89775e+03    2.50135e+04    1.70882e+04    1.48864e+03   -4.49999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12894e+03    1.44489e+05    7.40697e+05   -4.12857e+04   -5.35191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46047e+04   -4.42729e+06    8.59458e+05   -3.56783e+06   -3.50124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10892e+02   -2.03622e+02    7.63190e+01    4.66840e-06

           Step           Time
       44080000    88160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05441e+03    2.54458e+04    1.70515e+04    1.59440e+03   -4.18158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04867e+03    1.43882e+05    7.34642e+05   -4.12587e+04   -5.34601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45667e+04   -4.42717e+06    8.56812e+05   -3.57035e+06   -3.50098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09935e+02   -2.03355e+02   -2.24438e+01    4.60335e-06

           Step           Time
       44085000    88170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91342e+03    2.48683e+04    1.70123e+04    1.46276e+03   -4.24025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14031e+03    1.44320e+05    7.44356e+05   -4.13044e+04   -5.35699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45337e+04   -4.42893e+06    8.54743e+05   -3.57418e+06   -3.50080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09187e+02   -2.03805e+02    1.15172e+02    4.66026e-06

           Step           Time
       44090000    88180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07085e+03    2.54652e+04    1.70618e+04    1.56538e+03   -4.41097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97110e+03    1.43715e+05    7.42787e+05   -4.13099e+04   -5.35200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43910e+04   -4.42569e+06    8.58470e+05   -3.56722e+06   -3.50057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10535e+02   -2.03860e+02    8.65843e+01    4.71416e-06

           Step           Time
       44095000    88190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25256e+03    2.52260e+04    1.70662e+04    1.56619e+03   -4.30539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88578e+03    1.44018e+05    7.39938e+05   -4.12143e+04   -5.34810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47731e+04   -4.42390e+06    8.59771e+05   -3.56412e+06   -3.50047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11005e+02   -2.02918e+02    3.78107e+01    4.65040e-06

           Step           Time
       44100000    88200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33821e+03    2.51197e+04    1.67455e+04    1.57908e+03   -4.29376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93781e+03    1.44293e+05    7.37522e+05   -4.12227e+04   -5.34501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49581e+04   -4.42303e+06    8.55123e+05   -3.56791e+06   -3.50024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09324e+02   -2.03001e+02   -3.38400e+01    4.72458e-06

           Step           Time
       44105000    88210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12221e+03    2.50748e+04    1.71595e+04    1.57196e+03   -4.44894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84014e+03    1.44266e+05    7.42008e+05   -4.12377e+04   -5.35430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42026e+04   -4.42874e+06    8.55760e+05   -3.57298e+06   -3.50001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09555e+02   -2.03149e+02    2.54216e+01    4.60716e-06

           Step           Time
       44110000    88220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08288e+03    2.48814e+04    1.71183e+04    1.58600e+03   -4.33175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86426e+03    1.44056e+05    7.37292e+05   -4.11992e+04   -5.34963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43274e+04   -4.42895e+06    8.57489e+05   -3.57146e+06   -3.49984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.02770e+02   -6.20884e+01    4.54720e-06

           Step           Time
       44115000    88230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21219e+03    2.56883e+04    1.71527e+04    1.66959e+03   -4.44038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90458e+03    1.43682e+05    7.40798e+05   -4.11998e+04   -5.34576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46996e+04   -4.42060e+06    8.56726e+05   -3.56387e+06   -3.49960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.02776e+02    8.85813e+01    4.60950e-06

           Step           Time
       44120000    88240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07862e+03    2.45008e+04    1.71705e+04    1.60285e+03   -4.27463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04659e+03    1.44622e+05    7.35483e+05   -4.12513e+04   -5.34736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42456e+04   -4.42814e+06    8.54874e+05   -3.57327e+06   -3.49943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09234e+02   -2.03283e+02   -5.56607e+01    4.60913e-06

           Step           Time
       44125000    88250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03812e+03    2.55104e+04    1.69654e+04    1.56400e+03   -4.31195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97476e+03    1.42988e+05    7.38989e+05   -4.11568e+04   -5.34974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47418e+04   -4.42744e+06    8.56517e+05   -3.57092e+06   -3.49917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.02354e+02   -2.42714e+01    4.76946e-06

           Step           Time
       44130000    88260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33625e+03    2.55311e+04    1.70522e+04    1.55069e+03   -4.36636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97616e+03    1.43985e+05    7.34983e+05   -4.11626e+04   -5.34255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50217e+04   -4.42264e+06    8.56081e+05   -3.56656e+06   -3.49888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09671e+02   -2.02410e+02   -6.05333e+01    4.68645e-06

Writing checkpoint, step 44130600 at Tue Apr  2 14:15:13 2024


           Step           Time
       44135000    88270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05928e+03    2.54018e+04    1.72904e+04    1.66729e+03   -4.35387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03343e+03    1.43286e+05    7.39587e+05   -4.12322e+04   -5.34732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47435e+04   -4.42384e+06    8.56664e+05   -3.56717e+06   -3.49877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.03095e+02    3.60879e+01    4.60761e-06

           Step           Time
       44140000    88280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15132e+03    2.56490e+04    1.73259e+04    1.48701e+03   -4.26971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94879e+03    1.44328e+05    7.36878e+05   -4.11659e+04   -5.34716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45260e+04   -4.42530e+06    8.57647e+05   -3.56766e+06   -3.49857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.02442e+02   -7.01635e+01    4.75541e-06

           Step           Time
       44145000    88290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98617e+03    2.54614e+04    1.71305e+04    1.52705e+03   -4.31818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95431e+03    1.43432e+05    7.37606e+05   -4.12717e+04   -5.35032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46297e+04   -4.42919e+06    8.56088e+05   -3.57310e+06   -3.49839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09673e+02   -2.03483e+02   -3.47462e+01    4.77074e-06

           Step           Time
       44150000    88300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17471e+03    2.56712e+04    1.70022e+04    1.48972e+03   -4.25021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87895e+03    1.43954e+05    7.33400e+05   -4.11876e+04   -5.34285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45345e+04   -4.42519e+06    8.58767e+05   -3.56642e+06   -3.49816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10642e+02   -2.02656e+02   -1.05246e+02    4.50438e-06

           Step           Time
       44155000    88310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21771e+03    2.50179e+04    1.69891e+04    1.58778e+03   -4.39876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82849e+03    1.44105e+05    7.37209e+05   -4.12681e+04   -5.34729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45759e+04   -4.42643e+06    8.54624e+05   -3.57180e+06   -3.49790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09144e+02   -2.03448e+02   -3.32812e+01    4.66065e-06

           Step           Time
       44160000    88320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17834e+03    2.50599e+04    1.70723e+04    1.58638e+03   -4.30013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10539e+03    1.44028e+05    7.43128e+05   -4.12080e+04   -5.35612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44696e+04   -4.42901e+06    8.56959e+05   -3.57205e+06   -3.49768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.02856e+02    1.85237e+01    4.78300e-06

           Step           Time
       44165000    88330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21337e+03    2.53093e+04    1.69706e+04    1.52191e+03   -4.44645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92919e+03    1.44120e+05    7.36642e+05   -4.12514e+04   -5.34632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44569e+04   -4.42586e+06    8.57610e+05   -3.56825e+06   -3.49746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.03283e+02   -1.64909e+01    4.71104e-06

           Step           Time
       44170000    88340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11025e+03    2.53865e+04    1.69406e+04    1.66776e+03   -4.39796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89875e+03    1.43574e+05    7.38112e+05   -4.12111e+04   -5.34711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48975e+04   -4.42513e+06    8.57683e+05   -3.56745e+06   -3.49732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.02887e+02   -1.40407e+01    4.73751e-06

           Step           Time
       44175000    88350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40246e+03    2.54903e+04    1.72086e+04    1.59835e+03   -4.43605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85975e+03    1.43566e+05    7.36991e+05   -4.11697e+04   -5.34896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48203e+04   -4.42763e+06    8.59719e+05   -3.56791e+06   -3.49712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10987e+02   -2.02480e+02   -7.01185e+01    4.76646e-06

           Step           Time
       44180000    88360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44918e+03    2.52779e+04    1.69247e+04    1.58386e+03   -4.36219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92442e+03    1.44132e+05    7.34422e+05   -4.11326e+04   -5.34310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45974e+04   -4.42429e+06    8.58084e+05   -3.56620e+06   -3.49690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10395e+02   -2.02116e+02   -1.09853e+02    4.69393e-06

           Step           Time
       44185000    88370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06448e+03    2.49400e+04    1.72114e+04    1.58242e+03   -4.32437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93749e+03    1.44227e+05    7.37902e+05   -4.12079e+04   -5.34509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46769e+04   -4.42308e+06    8.57257e+05   -3.56582e+06   -3.49676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.02856e+02    3.00538e+01    4.72163e-06

           Step           Time
       44190000    88380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37828e+03    2.52332e+04    1.69354e+04    1.57056e+03   -4.30957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91950e+03    1.43794e+05    7.40424e+05   -4.12327e+04   -5.34983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45688e+04   -4.42555e+06    8.54671e+05   -3.57088e+06   -3.49645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09161e+02   -2.03099e+02    1.35938e+01    4.67729e-06

           Step           Time
       44195000    88390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94754e+03    2.50280e+04    1.71383e+04    1.56141e+03   -4.33401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06977e+03    1.44096e+05    7.37941e+05   -4.12156e+04   -5.34920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45773e+04   -4.42739e+06    8.56144e+05   -3.57125e+06   -3.49634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09693e+02   -2.02931e+02   -2.92082e+00    4.87053e-06

           Step           Time
       44200000    88400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02165e+03    2.56397e+04    1.70682e+04    1.51294e+03   -4.21595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13723e+03    1.43196e+05    7.42788e+05   -4.12790e+04   -5.35462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45538e+04   -4.42820e+06    8.57554e+05   -3.57064e+06   -3.49607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10204e+02   -2.03555e+02    8.95614e+01    4.65100e-06

           Step           Time
       44205000    88410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10230e+03    2.48892e+04    1.70978e+04    1.57464e+03   -4.41769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97966e+03    1.44013e+05    7.37856e+05   -4.12262e+04   -5.34749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48759e+04   -4.42575e+06    8.58237e+05   -3.56751e+06   -3.49598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10451e+02   -2.03035e+02   -1.25641e+01    4.83517e-06

           Step           Time
       44210000    88420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31343e+03    2.52384e+04    1.68562e+04    1.49169e+03   -4.29158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00839e+03    1.43773e+05    7.38414e+05   -4.12380e+04   -5.34792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45428e+04   -4.42582e+06    8.57306e+05   -3.56851e+06   -3.49570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10114e+02   -2.03152e+02   -3.17677e+00    4.73166e-06

           Step           Time
       44215000    88430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21780e+03    2.55372e+04    1.69946e+04    1.53857e+03   -4.28519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00633e+03    1.43719e+05    7.41951e+05   -4.12160e+04   -5.35470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45525e+04   -4.42868e+06    8.56049e+05   -3.57263e+06   -3.49548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09659e+02   -2.02935e+02    4.89443e+01    4.72525e-06

           Step           Time
       44220000    88440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27692e+03    2.55379e+04    1.70823e+04    1.65570e+03   -4.33349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91064e+03    1.44028e+05    7.38780e+05   -4.12301e+04   -5.35026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45837e+04   -4.42696e+06    8.57957e+05   -3.56901e+06   -3.49531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.03074e+02   -2.13178e+01    4.76381e-06

           Step           Time
       44225000    88450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33476e+03    2.53783e+04    1.71054e+04    1.58456e+03   -4.26367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00183e+03    1.44095e+05    7.38915e+05   -4.12514e+04   -5.34586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47400e+04   -4.42222e+06    8.56993e+05   -3.56522e+06   -3.49504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.03284e+02    1.49092e+01    4.64374e-06

           Step           Time
       44230000    88460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41437e+03    2.51535e+04    1.69469e+04    1.52682e+03   -4.36566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91808e+03    1.43408e+05    7.41976e+05   -4.12917e+04   -5.35287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43323e+04   -4.42786e+06    8.57041e+05   -3.57081e+06   -3.49486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.03680e+02    5.00154e+01    4.53376e-06

           Step           Time
       44235000    88470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39836e+03    2.48175e+04    1.70837e+04    1.52546e+03   -4.24882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93836e+03    1.43886e+05    7.41634e+05   -4.11838e+04   -5.35159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45346e+04   -4.42620e+06    8.58217e+05   -3.56799e+06   -3.49471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10443e+02   -2.02618e+02   -3.08760e+00    4.59647e-06

           Step           Time
       44240000    88480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09049e+03    2.52391e+04    1.71776e+04    1.54143e+03   -4.33830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86485e+03    1.43665e+05    7.41059e+05   -4.12910e+04   -5.35383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43582e+04   -4.42946e+06    8.55260e+05   -3.57420e+06   -3.49450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09374e+02   -2.03674e+02    2.02253e+01    4.78074e-06

           Step           Time
       44245000    88490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29961e+03    2.50509e+04    1.71114e+04    1.57932e+03   -4.34305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97062e+03    1.43541e+05    7.40234e+05   -4.12219e+04   -5.35176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46929e+04   -4.42785e+06    8.57636e+05   -3.57022e+06   -3.49425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.02994e+02    4.60063e+00    4.72403e-06

           Step           Time
       44250000    88500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10423e+03    2.50555e+04    1.71697e+04    1.53232e+03   -4.41937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92930e+03    1.43807e+05    7.39460e+05   -4.12715e+04   -5.34802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42979e+04   -4.42536e+06    8.54211e+05   -3.57114e+06   -3.49404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08994e+02   -2.03481e+02    2.92389e+01    4.68288e-06

           Step           Time
       44255000    88510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27890e+03    2.54894e+04    1.71186e+04    1.56649e+03   -4.33987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84011e+03    1.43694e+05    7.39109e+05   -4.12146e+04   -5.34645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46489e+04   -4.42326e+06    8.57841e+05   -3.56542e+06   -3.49385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10307e+02   -2.02921e+02    1.46044e+01    4.62209e-06

           Step           Time
       44260000    88520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38375e+03    2.50843e+04    1.70432e+04    1.57685e+03   -4.28398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98293e+03    1.43731e+05    7.38519e+05   -4.11827e+04   -5.34791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45055e+04   -4.42555e+06    8.56599e+05   -3.56896e+06   -3.49367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09858e+02   -2.02608e+02   -1.53162e+01    4.55469e-06

           Step           Time
       44265000    88530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05959e+03    2.49505e+04    1.72558e+04    1.49378e+03   -4.38400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92072e+03    1.43352e+05    7.40631e+05   -4.11972e+04   -5.35156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48253e+04   -4.42765e+06    8.55612e+05   -3.57204e+06   -3.49347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09501e+02   -2.02750e+02   -1.30589e+01    4.72854e-06

           Step           Time
       44270000    88540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09610e+03    2.51555e+04    1.70644e+04    1.56479e+03   -4.46575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08566e+03    1.43759e+05    7.41086e+05   -4.12762e+04   -5.34822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48054e+04   -4.42335e+06    8.53640e+05   -3.56971e+06   -3.49321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08788e+02   -2.03528e+02    4.71148e+01    4.66671e-06

           Step           Time
       44275000    88550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33743e+03    2.54991e+04    1.70027e+04    1.53920e+03   -4.41332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84165e+03    1.44327e+05    7.34423e+05   -4.11459e+04   -5.34182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45714e+04   -4.42284e+06    8.56370e+05   -3.56647e+06   -3.49306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.02246e+02   -6.17642e+01    4.58959e-06

           Step           Time
       44280000    88560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08988e+03    2.48442e+04    1.69222e+04    1.52390e+03   -4.36522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15330e+03    1.44496e+05    7.40026e+05   -4.12490e+04   -5.34954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45587e+04   -4.42554e+06    8.55976e+05   -3.56956e+06   -3.49286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.03260e+02    7.58734e+01    4.75496e-06

           Step           Time
       44285000    88570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43363e+03    2.53413e+04    1.70190e+04    1.57769e+03   -4.31185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04708e+03    1.43757e+05    7.38601e+05   -4.12290e+04   -5.34791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45985e+04   -4.42508e+06    8.57664e+05   -3.56742e+06   -3.49260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.03063e+02    9.45151e+00    4.62384e-06

           Step           Time
       44290000    88580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14430e+03    2.53523e+04    1.71128e+04    1.54625e+03   -4.24197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91008e+03    1.44147e+05    7.40057e+05   -4.12865e+04   -5.35143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44996e+04   -4.42719e+06    8.58373e+05   -3.56881e+06   -3.49243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10500e+02   -2.03629e+02    2.83419e+01    4.62642e-06

           Step           Time
       44295000    88590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14329e+03    2.51639e+04    1.69286e+04    1.55970e+03   -4.28426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01605e+03    1.43985e+05    7.37336e+05   -4.12324e+04   -5.34879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46342e+04   -4.42754e+06    8.56577e+05   -3.57096e+06   -3.49225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09850e+02   -2.03097e+02   -5.00479e+01    4.64190e-06

           Step           Time
       44300000    88600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04621e+03    2.54652e+04    1.70784e+04    1.63914e+03   -4.43056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.79071e+03    1.43898e+05    7.39034e+05   -4.12439e+04   -5.34797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47900e+04   -4.42490e+06    8.56792e+05   -3.56811e+06   -3.49204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09928e+02   -2.03210e+02    1.25481e+01    4.61647e-06

           Step           Time
       44305000    88610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15150e+03    2.49875e+04    1.71388e+04    1.50947e+03   -4.36759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97309e+03    1.43720e+05    7.36755e+05   -4.12039e+04   -5.34649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49448e+04   -4.42588e+06    8.57038e+05   -3.56885e+06   -3.49183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.02816e+02   -4.27418e+01    4.69767e-06

           Step           Time
       44310000    88620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22365e+03    2.51074e+04    1.70231e+04    1.57062e+03   -4.32618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98874e+03    1.44269e+05    7.42431e+05   -4.13234e+04   -5.35576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47958e+04   -4.42900e+06    8.55506e+05   -3.57349e+06   -3.49162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09463e+02   -2.03992e+02    6.47256e+01    4.63815e-06

           Step           Time
       44315000    88630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12290e+03    2.54965e+04    1.71723e+04    1.57283e+03   -4.22460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00022e+03    1.43925e+05    7.37544e+05   -4.12808e+04   -5.34586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45132e+04   -4.42402e+06    8.57964e+05   -3.56605e+06   -3.49141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.03573e+02    2.14364e+01    4.70375e-06

           Step           Time
       44320000    88640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99767e+03    2.48567e+04    1.70383e+04    1.46941e+03   -4.26883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07862e+03    1.43948e+05    7.37987e+05   -4.12291e+04   -5.34930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48087e+04   -4.42761e+06    8.54133e+05   -3.57348e+06   -3.49124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08966e+02   -2.03064e+02   -2.71053e+01    4.65361e-06

           Step           Time
       44325000    88650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21158e+03    2.52058e+04    1.69588e+04    1.55071e+03   -4.42623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05035e+03    1.44421e+05    7.42317e+05   -4.12388e+04   -5.35318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46023e+04   -4.42653e+06    8.58137e+05   -3.56839e+06   -3.49102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10414e+02   -2.03160e+02    7.73266e+01    4.67965e-06

           Step           Time
       44330000    88660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16892e+03    2.47484e+04    1.71156e+04    1.64484e+03   -4.29834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88994e+03    1.43650e+05    7.42398e+05   -4.12896e+04   -5.35512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45306e+04   -4.42957e+06    8.56898e+05   -3.57267e+06   -3.49086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.03659e+02    3.82254e+01    4.63068e-06

           Step           Time
       44335000    88670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02698e+03    2.52683e+04    1.71745e+04    1.66987e+03   -4.35418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89304e+03    1.43852e+05    7.39336e+05   -4.12147e+04   -5.35052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48265e+04   -4.42704e+06    8.58069e+05   -3.56897e+06   -3.49067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10390e+02   -2.02922e+02    5.94522e+00    4.57962e-06

           Step           Time
       44340000    88680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24405e+03    2.48964e+04    1.69032e+04    1.55686e+03   -4.37518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98321e+03    1.43656e+05    7.32160e+05   -4.11854e+04   -5.33948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46104e+04   -4.42403e+06    8.55573e+05   -3.56846e+06   -3.49051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09487e+02   -2.02634e+02   -1.32130e+02    4.57103e-06

Writing checkpoint, step 44343600 at Tue Apr  2 14:30:13 2024


           Step           Time
       44345000    88690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11557e+03    2.48400e+04    1.70388e+04    1.61599e+03   -4.24578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02408e+03    1.43893e+05    7.41912e+05   -4.12152e+04   -5.35209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46049e+04   -4.42651e+06    8.56403e+05   -3.57010e+06   -3.49029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.02928e+02    5.48779e+01    4.69546e-06

           Step           Time
       44350000    88700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13066e+03    2.48375e+04    1.70828e+04    1.51366e+03   -4.31526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88977e+03    1.43590e+05    7.42564e+05   -4.12714e+04   -5.35403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44776e+04   -4.42853e+06    8.55084e+05   -3.57345e+06   -3.49005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09310e+02   -2.03481e+02    3.67648e+01    4.70113e-06

           Step           Time
       44355000    88710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16693e+03    2.57818e+04    1.72832e+04    1.52178e+03   -4.30358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95038e+03    1.43278e+05    7.35359e+05   -4.12004e+04   -5.34075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49388e+04   -4.42098e+06    8.56820e+05   -3.56416e+06   -3.48977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09938e+02   -2.02782e+02   -4.78997e+01    4.53546e-06

           Step           Time
       44360000    88720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36546e+03    2.57667e+04    1.68591e+04    1.54327e+03   -4.23665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82721e+03    1.43430e+05    7.39647e+05   -4.12018e+04   -5.34659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45548e+04   -4.42304e+06    8.58239e+05   -3.56480e+06   -3.48961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10451e+02   -2.02796e+02   -7.93483e+00    4.70205e-06

           Step           Time
       44365000    88730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21812e+03    2.48989e+04    1.70835e+04    1.57407e+03   -4.22215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93453e+03    1.43994e+05    7.39753e+05   -4.11832e+04   -5.34638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47358e+04   -4.42260e+06    8.56242e+05   -3.56636e+06   -3.48942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09729e+02   -2.02613e+02   -4.45294e+00    4.68052e-06

           Step           Time
       44370000    88740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14911e+03    2.49655e+04    1.69780e+04    1.48687e+03   -4.31510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93786e+03    1.43242e+05    7.38640e+05   -4.11832e+04   -5.34946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48463e+04   -4.42771e+06    8.57157e+05   -3.57055e+06   -3.48924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.02613e+02   -5.36602e+01    4.72851e-06

           Step           Time
       44375000    88750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45425e+03    2.50478e+04    1.70034e+04    1.49282e+03   -4.21618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81722e+03    1.43380e+05    7.36044e+05   -4.11976e+04   -5.34307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45955e+04   -4.42365e+06    8.58946e+05   -3.56470e+06   -3.48901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10707e+02   -2.02754e+02   -5.79431e+01    4.54074e-06

           Step           Time
       44380000    88760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09924e+03    2.52364e+04    1.70857e+04    1.57849e+03   -4.31223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89324e+03    1.43575e+05    7.37952e+05   -4.12391e+04   -5.34748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45175e+04   -4.42609e+06    8.56858e+05   -3.56923e+06   -3.48883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.03163e+02   -2.22673e+01    4.73710e-06

           Step           Time
       44385000    88770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24851e+03    2.53079e+04    1.70416e+04    1.54152e+03   -4.28270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78726e+03    1.43274e+05    7.37135e+05   -4.11605e+04   -5.34722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43558e+04   -4.42697e+06    8.54712e+05   -3.57226e+06   -3.48863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09176e+02   -2.02390e+02   -7.71073e+01    4.60378e-06

           Step           Time
       44390000    88780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03202e+03    2.55844e+04    1.70873e+04    1.53182e+03   -4.38162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88383e+03    1.43274e+05    7.38176e+05   -4.11743e+04   -5.34368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44964e+04   -4.42217e+06    8.57535e+05   -3.56463e+06   -3.48843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.02525e+02    1.08972e+01    4.57051e-06

           Step           Time
       44395000    88790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44102e+03    2.47129e+04    1.69429e+04    1.50921e+03   -4.19764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10407e+03    1.44009e+05    7.39196e+05   -4.11944e+04   -5.35108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45650e+04   -4.42799e+06    8.54503e+05   -3.57349e+06   -3.48824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09100e+02   -2.02723e+02   -2.23054e+01    4.57286e-06

           Step           Time
       44400000    88800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30882e+03    2.51745e+04    1.70720e+04    1.61553e+03   -4.38004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93056e+03    1.43149e+05    7.44117e+05   -4.12044e+04   -5.35639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46774e+04   -4.42892e+06    8.55201e+05   -3.57372e+06   -3.48797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.02821e+02    6.64026e+01    4.49811e-06

           Step           Time
       44405000    88810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18665e+03    2.49929e+04    1.69992e+04    1.51363e+03   -4.28762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95339e+03    1.43913e+05    7.38133e+05   -4.12001e+04   -5.34818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46514e+04   -4.42633e+06    8.56763e+05   -3.56957e+06   -3.48780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09917e+02   -2.02779e+02   -6.37665e+01    4.59683e-06

           Step           Time
       44410000    88820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97045e+03    2.48933e+04    1.70780e+04    1.51582e+03   -4.35466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92623e+03    1.43881e+05    7.37428e+05   -4.12692e+04   -5.34936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44143e+04   -4.42888e+06    8.55485e+05   -3.57339e+06   -3.48762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09455e+02   -2.03459e+02   -2.43765e+01    4.52700e-06

           Step           Time
       44415000    88830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06041e+03    2.50592e+04    1.72114e+04    1.54688e+03   -4.18717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90569e+03    1.43904e+05    7.38345e+05   -4.12361e+04   -5.34366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46815e+04   -4.42137e+06    8.56163e+05   -3.56521e+06   -3.48739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09700e+02   -2.03133e+02    2.89822e+01    4.54896e-06

           Step           Time
       44420000    88840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17483e+03    2.50349e+04    1.70595e+04    1.62381e+03   -4.44016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94938e+03    1.43527e+05    7.35222e+05   -4.12486e+04   -5.34548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46913e+04   -4.42688e+06    8.57798e+05   -3.56909e+06   -3.48720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.03256e+02   -5.34590e+01    4.63655e-06

           Step           Time
       44425000    88850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05982e+03    2.48462e+04    1.70486e+04    1.58645e+03   -4.30207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98316e+03    1.43911e+05    7.37388e+05   -4.12396e+04   -5.34820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48655e+04   -4.42705e+06    8.56895e+05   -3.57015e+06   -3.48696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09965e+02   -2.03168e+02   -2.63914e+00    4.59305e-06

           Step           Time
       44430000    88860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10374e+03    2.50768e+04    1.70077e+04    1.60005e+03   -4.20197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17247e+03    1.43950e+05    7.38121e+05   -4.11967e+04   -5.34628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47253e+04   -4.42392e+06    8.58557e+05   -3.56536e+06   -3.48681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10566e+02   -2.02746e+02    1.45335e+01    4.75018e-06

           Step           Time
       44435000    88870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29107e+03    2.50514e+04    1.70670e+04    1.49159e+03   -4.18156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93446e+03    1.44071e+05    7.38142e+05   -4.12360e+04   -5.34878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47889e+04   -4.42636e+06    8.56838e+05   -3.56952e+06   -3.48663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.03132e+02   -1.74275e+00    4.60542e-06

           Step           Time
       44440000    88880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30868e+03    2.51483e+04    1.70850e+04    1.52303e+03   -4.22685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89510e+03    1.43759e+05    7.39181e+05   -4.12934e+04   -5.35053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44666e+04   -4.42769e+06    8.57359e+05   -3.57033e+06   -3.48640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10133e+02   -2.03697e+02   -1.75492e+01    4.54223e-06

           Step           Time
       44445000    88890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16102e+03    2.52987e+04    1.70962e+04    1.55246e+03   -4.41816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82547e+03    1.43975e+05    7.37321e+05   -4.12200e+04   -5.34158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49586e+04   -4.42003e+06    8.55153e+05   -3.56488e+06   -3.48616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09335e+02   -2.02975e+02   -1.33617e+01    4.46242e-06

           Step           Time
       44450000    88900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13594e+03    2.48217e+04    1.68747e+04    1.55021e+03   -4.22685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98749e+03    1.44204e+05    7.39288e+05   -4.12499e+04   -5.35250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42419e+04   -4.42988e+06    8.56500e+05   -3.57338e+06   -3.48599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09822e+02   -2.03268e+02    1.41354e+01    4.50293e-06

           Step           Time
       44455000    88910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14529e+03    2.47010e+04    1.68900e+04    1.52373e+03   -4.33151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10185e+03    1.44012e+05    7.38694e+05   -4.12502e+04   -5.35023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47380e+04   -4.42801e+06    8.58140e+05   -3.56987e+06   -3.48579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10416e+02   -2.03272e+02   -1.58863e+01    4.52843e-06

           Step           Time
       44460000    88920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22859e+03    2.50044e+04    1.72358e+04    1.63920e+03   -4.41597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90695e+03    1.44032e+05    7.41480e+05   -4.12729e+04   -5.35131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46689e+04   -4.42581e+06    8.56252e+05   -3.56955e+06   -3.48547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.03495e+02    4.50951e+01    4.44218e-06

           Step           Time
       44465000    88930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42793e+03    2.52729e+04    1.68991e+04    1.58526e+03   -4.38328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87862e+03    1.43417e+05    7.35657e+05   -4.11610e+04   -5.34377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45665e+04   -4.42461e+06    8.56164e+05   -3.56845e+06   -3.48532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09701e+02   -2.02395e+02   -6.92498e+01    4.49005e-06

           Step           Time
       44470000    88940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09998e+03    2.51613e+04    1.68673e+04    1.56671e+03   -4.21715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94935e+03    1.43992e+05    7.39163e+05   -4.12034e+04   -5.35066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48870e+04   -4.42739e+06    8.54645e+05   -3.57274e+06   -3.48507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09151e+02   -2.02811e+02   -3.75963e+00    4.49448e-06

           Step           Time
       44475000    88950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26325e+03    2.53552e+04    1.71639e+04    1.60081e+03   -4.40320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92402e+03    1.44038e+05    7.37269e+05   -4.12809e+04   -5.34630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45532e+04   -4.42482e+06    8.56839e+05   -3.56798e+06   -3.48486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.03574e+02    1.37254e+01    4.57108e-06

           Step           Time
       44480000    88960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21558e+03    2.49167e+04    1.68642e+04    1.54026e+03   -4.30148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04725e+03    1.43938e+05    7.34892e+05   -4.12323e+04   -5.34367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46474e+04   -4.42514e+06    8.55125e+05   -3.57002e+06   -3.48474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09325e+02   -2.03096e+02   -6.44053e+01    4.53066e-06

           Step           Time
       44485000    88970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19849e+03    2.52331e+04    1.70734e+04    1.56714e+03   -4.33334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92972e+03    1.43392e+05    7.38395e+05   -4.12069e+04   -5.34590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46852e+04   -4.42397e+06    8.54566e+05   -3.56940e+06   -3.48446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09123e+02   -2.02846e+02   -4.12277e+01    4.55656e-06

           Step           Time
       44490000    88980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37781e+03    2.53310e+04    1.69678e+04    1.53948e+03   -4.35961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98090e+03    1.43929e+05    7.39311e+05   -4.12073e+04   -5.34628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46128e+04   -4.42279e+06    8.56875e+05   -3.56592e+06   -3.48425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.02850e+02   -3.41982e+00    4.61682e-06

           Step           Time
       44495000    88990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17507e+03    2.49169e+04    1.70240e+04    1.59980e+03   -4.31984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05258e+03    1.43907e+05    7.36023e+05   -4.12003e+04   -5.34598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45065e+04   -4.42629e+06    8.58305e+05   -3.56799e+06   -3.48416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.02781e+02   -3.71731e+01    4.58957e-06

           Step           Time
       44500000    89000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03522e+03    2.50917e+04    1.70337e+04    1.51620e+03   -4.36161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96504e+03    1.43901e+05    7.35287e+05   -4.11906e+04   -5.34396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46728e+04   -4.42501e+06    8.55712e+05   -3.56930e+06   -3.48392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09537e+02   -2.02685e+02   -7.27606e+01    4.62976e-06

           Step           Time
       44505000    89010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02690e+03    2.48339e+04    1.69488e+04    1.64992e+03   -4.27250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94012e+03    1.43876e+05    7.37275e+05   -4.11894e+04   -5.34968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46744e+04   -4.42892e+06    8.54035e+05   -3.57488e+06   -3.48371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08931e+02   -2.02673e+02   -5.40324e+01    4.49424e-06

           Step           Time
       44510000    89020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13666e+03    2.48497e+04    1.68960e+04    1.55937e+03   -4.16368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96827e+03    1.44713e+05    7.37194e+05   -4.12537e+04   -5.34887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47227e+04   -4.42725e+06    8.57793e+05   -3.56946e+06   -3.48353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.03306e+02   -1.21872e+01    4.65003e-06

           Step           Time
       44515000    89030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01767e+03    2.50347e+04    1.70189e+04    1.53000e+03   -4.29603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05969e+03    1.43987e+05    7.43228e+05   -4.12239e+04   -5.35917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48154e+04   -4.43200e+06    8.57072e+05   -3.57493e+06   -3.48335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10029e+02   -2.03013e+02    2.96895e+01    4.58275e-06

           Step           Time
       44520000    89040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87225e+03    2.53866e+04    1.69730e+04    1.54644e+03   -4.09326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02084e+03    1.44505e+05    7.36467e+05   -4.12027e+04   -5.34531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45284e+04   -4.42430e+06    8.55708e+05   -3.56860e+06   -3.48315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09536e+02   -2.02804e+02   -6.40059e+00    4.56329e-06

           Step           Time
       44525000    89050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06422e+03    2.57968e+04    1.70954e+04    1.69797e+03   -4.21698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04745e+03    1.43864e+05    7.39727e+05   -4.12173e+04   -5.34785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46699e+04   -4.42332e+06    8.58943e+05   -3.56438e+06   -3.48290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10706e+02   -2.02948e+02    2.40463e+01    4.61236e-06

           Step           Time
       44530000    89060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18831e+03    2.51061e+04    1.68062e+04    1.51437e+03   -4.37205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91865e+03    1.44146e+05    7.39933e+05   -4.11936e+04   -5.35137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49564e+04   -4.42736e+06    8.58505e+05   -3.56886e+06   -3.48277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10548e+02   -2.02715e+02    2.25539e+00    4.58715e-06

           Step           Time
       44535000    89070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25882e+03    2.51590e+04    1.69409e+04    1.58322e+03   -4.24044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78279e+03    1.43673e+05    7.39645e+05   -4.12644e+04   -5.35288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46171e+04   -4.42973e+06    8.54456e+05   -3.57527e+06   -3.48253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09083e+02   -2.03412e+02   -2.89940e+01    4.63581e-06

           Step           Time
       44540000    89080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47124e+03    2.50267e+04    1.69663e+04    1.58741e+03   -4.40201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81265e+03    1.43950e+05    7.36250e+05   -4.11693e+04   -5.35065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46781e+04   -4.43048e+06    8.52588e+05   -3.57789e+06   -3.48226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08407e+02   -2.02476e+02   -1.32273e+02    4.37021e-06

           Step           Time
       44545000    89090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95753e+03    2.49444e+04    1.70146e+04    1.54079e+03   -4.30526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01198e+03    1.44368e+05    7.35882e+05   -4.11618e+04   -5.34405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45330e+04   -4.42426e+06    8.57202e+05   -3.56706e+06   -3.48213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.02403e+02   -5.11786e+01    4.58245e-06

           Step           Time
       44550000    89100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32405e+03    2.55870e+04    1.71029e+04    1.63128e+03   -4.35120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92419e+03    1.43612e+05    7.37308e+05   -4.11734e+04   -5.34540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45964e+04   -4.42384e+06    8.60262e+05   -3.56358e+06   -3.48199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11183e+02   -2.02516e+02   -2.10775e+01    4.45346e-06

           Step           Time
       44555000    89110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29080e+03    2.52273e+04    1.71831e+04    1.54146e+03   -4.29759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94017e+03    1.44331e+05    7.40260e+05   -4.12433e+04   -5.34901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46838e+04   -4.42410e+06    8.57387e+05   -3.56671e+06   -3.48171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.03203e+02    1.34115e+01    4.56200e-06

Writing checkpoint, step 44555300 at Tue Apr  2 14:45:13 2024


           Step           Time
       44560000    89120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29757e+03    2.52943e+04    1.70910e+04    1.63468e+03   -4.25657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97627e+03    1.43773e+05    7.32315e+05   -4.11959e+04   -5.33934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46827e+04   -4.42272e+06    8.57886e+05   -3.56484e+06   -3.48151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.02738e+02   -1.02036e+02    4.54228e-06

           Step           Time
       44565000    89130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06409e+03    2.54369e+04    1.70893e+04    1.48821e+03   -4.20511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99070e+03    1.44003e+05    7.40113e+05   -4.12154e+04   -5.34849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46975e+04   -4.42402e+06    8.54871e+05   -3.56915e+06   -3.48126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09233e+02   -2.02929e+02    4.23873e+01    4.63779e-06

           Step           Time
       44570000    89140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51679e+03    2.52717e+04    1.69517e+04    1.58621e+03   -4.28024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90115e+03    1.44380e+05    7.34540e+05   -4.11834e+04   -5.34305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48785e+04   -4.42349e+06    8.55588e+05   -3.56790e+06   -3.48111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09492e+02   -2.02615e+02   -8.94060e+01    4.46686e-06

           Step           Time
       44575000    89150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02541e+03    2.49873e+04    1.71877e+04    1.63753e+03   -4.32810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96514e+03    1.43051e+05    7.43257e+05   -4.12243e+04   -5.35485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46382e+04   -4.42865e+06    8.55895e+05   -3.57276e+06   -3.48096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.03017e+02    7.97601e+01    4.54264e-06

           Step           Time
       44580000    89160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34749e+03    2.52230e+04    1.71663e+04    1.53092e+03   -4.36244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91244e+03    1.44120e+05    7.42891e+05   -4.11647e+04   -5.35288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44963e+04   -4.42572e+06    8.55882e+05   -3.56983e+06   -3.48065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.02431e+02    3.21944e+01    4.61843e-06

           Step           Time
       44585000    89170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04997e+03    2.52928e+04    1.70568e+04    1.57010e+03   -4.26744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98188e+03    1.43794e+05    7.39506e+05   -4.11819e+04   -5.34585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45830e+04   -4.42247e+06    8.57011e+05   -3.56546e+06   -3.48048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10007e+02   -2.02600e+02    4.40114e+01    4.68624e-06

           Step           Time
       44590000    89180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40743e+03    2.52225e+04    1.69634e+04    1.58126e+03   -4.29898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86708e+03    1.43619e+05    7.41430e+05   -4.11853e+04   -5.35274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45010e+04   -4.42764e+06    8.58709e+05   -3.56893e+06   -3.48029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10621e+02   -2.02633e+02   -3.36139e+00    4.55903e-06

           Step           Time
       44595000    89190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19988e+03    2.52341e+04    1.69431e+04    1.52383e+03   -4.32218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86944e+03    1.43826e+05    7.39037e+05   -4.12524e+04   -5.35143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46151e+04   -4.42875e+06    8.58009e+05   -3.57075e+06   -3.48006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.03293e+02   -1.68457e+01    4.50851e-06

           Step           Time
       44600000    89200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11365e+03    2.51523e+04    1.69841e+04    1.52601e+03   -4.37321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19042e+03    1.43949e+05    7.38843e+05   -4.12376e+04   -5.34918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44444e+04   -4.42659e+06    8.56676e+05   -3.56991e+06   -3.47983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09886e+02   -2.03148e+02    1.87478e+01    4.64374e-06

           Step           Time
       44605000    89210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06663e+03    2.46980e+04    1.73131e+04    1.54996e+03   -4.47763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91820e+03    1.44029e+05    7.36540e+05   -4.11973e+04   -5.34986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46814e+04   -4.42974e+06    8.55033e+05   -3.57471e+06   -3.47970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09292e+02   -2.02752e+02   -9.03721e+01    4.64502e-06

           Step           Time
       44610000    89220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34314e+03    2.50388e+04    1.71736e+04    1.55933e+03   -4.24988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11047e+03    1.43870e+05    7.39977e+05   -4.12029e+04   -5.34540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46686e+04   -4.42111e+06    8.58632e+05   -3.56248e+06   -3.47945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10593e+02   -2.02806e+02    2.05997e+01    4.47143e-06

           Step           Time
       44615000    89230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17320e+03    2.52142e+04    1.69576e+04    1.50976e+03   -4.39638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80287e+03    1.43647e+05    7.42497e+05   -4.12155e+04   -5.35632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46497e+04   -4.43048e+06    8.56438e+05   -3.57404e+06   -3.47927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09800e+02   -2.02930e+02    2.10624e+01    4.51616e-06

           Step           Time
       44620000    89240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15252e+03    2.52883e+04    1.72197e+04    1.42590e+03   -4.31899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07985e+03    1.44082e+05    7.36849e+05   -4.12564e+04   -5.34539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47899e+04   -4.42408e+06    8.60271e+05   -3.56381e+06   -3.47909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11186e+02   -2.03333e+02   -1.36248e+01    4.45899e-06

           Step           Time
       44625000    89250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18120e+03    2.52437e+04    1.71329e+04    1.57214e+03   -4.28725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87587e+03    1.43945e+05    7.38327e+05   -4.12357e+04   -5.35063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44733e+04   -4.42840e+06    8.58756e+05   -3.56965e+06   -3.47885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.03129e+02   -3.47411e+01    4.50964e-06

           Step           Time
       44630000    89260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09283e+03    2.54880e+04    1.70579e+04    1.62789e+03   -4.33595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92067e+03    1.44467e+05    7.36002e+05   -4.11521e+04   -5.34153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46644e+04   -4.42070e+06    8.59612e+05   -3.56109e+06   -3.47863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10948e+02   -2.02308e+02   -3.35116e+01    4.68707e-06

           Step           Time
       44635000    89270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02115e+03    2.50663e+04    1.71538e+04    1.61657e+03   -4.40448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04731e+03    1.43667e+05    7.42258e+05   -4.12291e+04   -5.35211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47745e+04   -4.42614e+06    8.59288e+05   -3.56685e+06   -3.47851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10831e+02   -2.03064e+02    7.34552e+01    4.56770e-06

           Step           Time
       44640000    89280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16858e+03    2.50824e+04    1.71295e+04    1.48493e+03   -4.28345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97894e+03    1.43671e+05    7.35598e+05   -4.12103e+04   -5.34006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46214e+04   -4.42082e+06    8.53513e+05   -3.56731e+06   -3.47827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08742e+02   -2.02880e+02   -8.44585e+01    4.51926e-06

           Step           Time
       44645000    89290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24021e+03    2.55162e+04    1.67812e+04    1.46870e+03   -4.35627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04200e+03    1.42989e+05    7.41521e+05   -4.12558e+04   -5.34929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46754e+04   -4.42466e+06    8.58069e+05   -3.56660e+06   -3.47807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10390e+02   -2.03326e+02    7.33862e+01    4.55117e-06

           Step           Time
       44650000    89300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08718e+03    2.51210e+04    1.70477e+04    1.64803e+03   -4.34598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92529e+03    1.43930e+05    7.40631e+05   -4.13495e+04   -5.35594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42892e+04   -4.43195e+06    8.56610e+05   -3.57534e+06   -3.47786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.04251e+02    3.72954e+01    4.46362e-06

           Step           Time
       44655000    89310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03175e+03    2.53357e+04    1.72028e+04    1.56485e+03   -4.52006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04376e+03    1.43429e+05    7.39506e+05   -4.12391e+04   -5.35034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46806e+04   -4.42730e+06    8.55592e+05   -3.57171e+06   -3.47766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09494e+02   -2.03162e+02    2.15135e+01    4.42970e-06

           Step           Time
       44660000    89320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31556e+03    2.50584e+04    1.71011e+04    1.59423e+03   -4.31272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08873e+03    1.44147e+05    7.38719e+05   -4.12760e+04   -5.35037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42040e+04   -4.42773e+06    8.53724e+05   -3.57400e+06   -3.47745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08818e+02   -2.03525e+02   -3.15788e+00    4.43403e-06

           Step           Time
       44665000    89330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11859e+03    2.55174e+04    1.72110e+04    1.55805e+03   -4.47179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06306e+03    1.43827e+05    7.38992e+05   -4.12488e+04   -5.34843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46412e+04   -4.42522e+06    8.57027e+05   -3.56819e+06   -3.47719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.03258e+02    4.63920e+01    4.38431e-06

           Step           Time
       44670000    89340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10626e+03    2.50914e+04    1.72527e+04    1.47859e+03   -4.29541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06067e+03    1.43629e+05    7.38406e+05   -4.12672e+04   -5.35007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46667e+04   -4.42795e+06    8.57049e+05   -3.57090e+06   -3.47707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10021e+02   -2.03439e+02    1.66680e+01    4.64333e-06

           Step           Time
       44675000    89350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.66602e+03    2.52094e+04    1.70936e+04    1.49406e+03   -4.39255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95704e+03    1.43354e+05    7.34502e+05   -4.12552e+04   -5.34422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45790e+04   -4.42601e+06    8.55916e+05   -3.57009e+06   -3.47684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09611e+02   -2.03321e+02   -8.53652e+01    4.43631e-06

           Step           Time
       44680000    89360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.60485e+03    2.52766e+04    1.71917e+04    1.58196e+03   -4.26098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87144e+03    1.43565e+05    7.36518e+05   -4.12002e+04   -5.34583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46106e+04   -4.42507e+06    8.55950e+05   -3.56912e+06   -3.47657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.02780e+02   -1.14719e+02    4.51877e-06

           Step           Time
       44685000    89370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01827e+03    2.50454e+04    1.70503e+04    1.68455e+03   -4.16946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14323e+03    1.43575e+05    7.39132e+05   -4.12914e+04   -5.35300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46783e+04   -4.43013e+06    8.55386e+05   -3.57474e+06   -3.47647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09419e+02   -2.03677e+02    5.24319e+00    4.54693e-06

           Step           Time
       44690000    89380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86482e+03    2.49393e+04    1.71448e+04    1.57684e+03   -4.27811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10862e+03    1.43755e+05    7.37640e+05   -4.12497e+04   -5.34810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44129e+04   -4.42719e+06    8.56267e+05   -3.57092e+06   -3.47627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09738e+02   -2.03267e+02    2.66720e+01    4.53884e-06

           Step           Time
       44695000    89390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28558e+03    2.54790e+04    1.70482e+04    1.47577e+03   -4.37633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02707e+03    1.43349e+05    7.34963e+05   -4.11950e+04   -5.34215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46043e+04   -4.42349e+06    8.58086e+05   -3.56541e+06   -3.47608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.02729e+02   -6.24768e+01    4.49989e-06

           Step           Time
       44700000    89400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29790e+03    2.54141e+04    1.72895e+04    1.59065e+03   -4.42169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96218e+03    1.43972e+05    7.39374e+05   -4.12126e+04   -5.34974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44652e+04   -4.42601e+06    8.57184e+05   -3.56883e+06   -3.47581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.02902e+02   -5.61768e+00    4.46720e-06

           Step           Time
       44705000    89410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99878e+03    2.53330e+04    1.71146e+04    1.52337e+03   -4.29382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10194e+03    1.43691e+05    7.38829e+05   -4.12118e+04   -5.34660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48248e+04   -4.42369e+06    8.55038e+05   -3.56865e+06   -3.47565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09293e+02   -2.02894e+02    2.61591e+01    4.39453e-06

           Step           Time
       44710000    89420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05160e+03    2.53240e+04    1.72936e+04    1.53172e+03   -4.28200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95486e+03    1.44146e+05    7.37593e+05   -4.11899e+04   -5.34703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46854e+04   -4.42492e+06    8.55946e+05   -3.56898e+06   -3.47546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09622e+02   -2.02679e+02   -1.74045e+01    4.55202e-06

           Step           Time
       44715000    89430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18888e+03    2.54218e+04    1.72118e+04    1.54661e+03   -4.42503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94395e+03    1.43572e+05    7.35480e+05   -4.11994e+04   -5.34114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45181e+04   -4.42188e+06    8.57986e+05   -3.56390e+06   -3.47527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10360e+02   -2.02772e+02   -4.21174e+01    4.52433e-06

           Step           Time
       44720000    89440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12725e+03    2.55776e+04    1.71425e+04    1.59691e+03   -4.20548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95021e+03    1.43328e+05    7.40345e+05   -4.12147e+04   -5.34781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47226e+04   -4.42344e+06    8.54055e+05   -3.56938e+06   -3.47500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08938e+02   -2.02923e+02    4.08385e+01    4.47161e-06

           Step           Time
       44725000    89450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39074e+03    2.51561e+04    1.72138e+04    1.60410e+03   -4.31365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87236e+03    1.43159e+05    7.39944e+05   -4.12200e+04   -5.34826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48491e+04   -4.42461e+06    8.57387e+05   -3.56722e+06   -3.47487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10143e+02   -2.02974e+02    6.47139e+00    4.60892e-06

           Step           Time
       44730000    89460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17147e+03    2.46992e+04    1.70477e+04    1.58332e+03   -4.20378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01336e+03    1.43733e+05    7.42386e+05   -4.12662e+04   -5.35339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47051e+04   -4.42752e+06    8.53615e+05   -3.57391e+06   -3.47461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08779e+02   -2.03429e+02    7.91399e+01    4.64270e-06

           Step           Time
       44735000    89470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94533e+03    2.52648e+04    1.68441e+04    1.56861e+03   -4.21190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84137e+03    1.43649e+05    7.39838e+05   -4.12005e+04   -5.35054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45607e+04   -4.42744e+06    8.58656e+05   -3.56878e+06   -3.47448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10602e+02   -2.02783e+02    9.30121e+00    4.57021e-06

           Step           Time
       44740000    89480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21484e+03    2.52974e+04    1.70703e+04    1.63706e+03   -4.33913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87835e+03    1.43431e+05    7.33493e+05   -4.12354e+04   -5.34403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44061e+04   -4.42718e+06    8.55244e+05   -3.57193e+06   -3.47427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09368e+02   -2.03126e+02   -1.17075e+02    4.68322e-06

           Step           Time
       44745000    89490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14850e+03    2.51998e+04    1.71243e+04    1.54584e+03   -4.18566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90146e+03    1.44463e+05    7.41072e+05   -4.12072e+04   -5.34869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47762e+04   -4.42285e+06    8.57404e+05   -3.56545e+06   -3.47402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.02849e+02    4.51151e+01    4.68053e-06

           Step           Time
       44750000    89500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04371e+03    2.46308e+04    1.71824e+04    1.57979e+03   -4.32952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00458e+03    1.44454e+05    7.42319e+05   -4.12103e+04   -5.35779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45194e+04   -4.43160e+06    8.56629e+05   -3.57497e+06   -3.47383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09869e+02   -2.02880e+02   -1.82587e-01    4.74797e-06

           Step           Time
       44755000    89510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20603e+03    2.52693e+04    1.71421e+04    1.55315e+03   -4.19184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98072e+03    1.43722e+05    7.37970e+05   -4.12326e+04   -5.34778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48043e+04   -4.42556e+06    8.57771e+05   -3.56778e+06   -3.47358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10282e+02   -2.03098e+02    7.04865e+00    4.67138e-06

           Step           Time
       44760000    89520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24684e+03    2.53190e+04    1.72042e+04    1.48350e+03   -4.13931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94901e+03    1.43899e+05    7.41487e+05   -4.12842e+04   -5.35476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46047e+04   -4.42899e+06    8.56069e+05   -3.57292e+06   -3.47343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09666e+02   -2.03606e+02    2.14643e+01    4.58715e-06

           Step           Time
       44765000    89530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20691e+03    2.55431e+04    1.69572e+04    1.54134e+03   -4.22222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10448e+03    1.44081e+05    7.38878e+05   -4.12512e+04   -5.34761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47808e+04   -4.42399e+06    8.54533e+05   -3.56946e+06   -3.47318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09111e+02   -2.03281e+02    2.65672e+01    4.60670e-06

           Step           Time
       44770000    89540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28938e+03    2.51551e+04    1.71426e+04    1.55684e+03   -4.27717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99234e+03    1.43883e+05    7.38711e+05   -4.12574e+04   -5.34985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42710e+04   -4.42738e+06    8.57544e+05   -3.56984e+06   -3.47303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.03343e+02   -8.61990e+00    4.74809e-06

Writing checkpoint, step 44772400 at Tue Apr  2 15:00:13 2024


           Step           Time
       44775000    89550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16431e+03    2.52425e+04    1.69520e+04    1.50610e+03   -4.21780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11909e+03    1.44135e+05    7.37024e+05   -4.12188e+04   -5.34683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47839e+04   -4.42534e+06    8.59948e+05   -3.56539e+06   -3.47288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11070e+02   -2.02963e+02   -1.69081e+01    4.62581e-06

           Step           Time
       44780000    89560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14525e+03    2.47993e+04    1.69847e+04    1.57233e+03   -4.30590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98903e+03    1.43827e+05    7.44400e+05   -4.12663e+04   -5.35812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49017e+04   -4.43007e+06    8.54777e+05   -3.57529e+06   -3.47264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09199e+02   -2.03430e+02    9.39940e+01    4.53070e-06

           Step           Time
       44785000    89570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09539e+03    2.48867e+04    1.72587e+04    1.57225e+03   -4.23785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08918e+03    1.43465e+05    7.37158e+05   -4.12757e+04   -5.34612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45049e+04   -4.42560e+06    8.56260e+05   -3.56934e+06   -3.47248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09735e+02   -2.03522e+02   -1.89951e+01    4.67960e-06

           Step           Time
       44790000    89580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23331e+03    2.52301e+04    1.70664e+04    1.56923e+03   -4.20465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88433e+03    1.44292e+05    7.42075e+05   -4.12385e+04   -5.35178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46898e+04   -4.42518e+06    8.54668e+05   -3.57051e+06   -3.47218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09160e+02   -2.03156e+02    3.63604e+01    4.57836e-06

           Step           Time
       44795000    89590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63285e+03    2.51060e+04    1.70596e+04    1.58022e+03   -4.25934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.74727e+03    1.43483e+05    7.36215e+05   -4.12042e+04   -5.34189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46153e+04   -4.42191e+06    8.58130e+05   -3.56378e+06   -3.47207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10412e+02   -2.02819e+02   -6.94629e+01    4.63851e-06

           Step           Time
       44800000    89600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15825e+03    2.50358e+04    1.69682e+04    1.47501e+03   -4.35152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06334e+03    1.44023e+05    7.37443e+05   -4.12354e+04   -5.34679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44519e+04   -4.42576e+06    8.56626e+05   -3.56913e+06   -3.47187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.03126e+02   -2.69040e+01    4.54558e-06

           Step           Time
       44805000    89610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91072e+03    2.51382e+04    1.69921e+04    1.64451e+03   -4.30684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13337e+03    1.43996e+05    7.39944e+05   -4.11553e+04   -5.34886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47624e+04   -4.42480e+06    8.58807e+05   -3.56599e+06   -3.47171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10657e+02   -2.02339e+02    3.67251e+01    4.53313e-06

           Step           Time
       44810000    89620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99433e+03    2.50765e+04    1.71773e+04    1.59496e+03   -4.17765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95101e+03    1.43628e+05    7.34988e+05   -4.12839e+04   -5.34463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45197e+04   -4.42616e+06    8.57795e+05   -3.56837e+06   -3.47148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.03604e+02   -3.48282e+01    4.57431e-06

           Step           Time
       44815000    89630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35614e+03    2.50837e+04    1.72329e+04    1.55441e+03   -4.16860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13055e+03    1.43821e+05    7.38366e+05   -4.12013e+04   -5.34438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48655e+04   -4.42134e+06    8.60353e+05   -3.56099e+06   -3.47120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11216e+02   -2.02790e+02    1.11536e+01    4.68065e-06

           Step           Time
       44820000    89640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24298e+03    2.51623e+04    1.69533e+04    1.65408e+03   -4.25250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80670e+03    1.44575e+05    7.43613e+05   -4.12508e+04   -5.35656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46436e+04   -4.42841e+06    8.59373e+05   -3.56904e+06   -3.47111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10862e+02   -2.03278e+02    6.28541e+01    4.64442e-06

           Step           Time
       44825000    89650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88032e+03    2.50247e+04    1.71175e+04    1.59348e+03   -4.48247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05720e+03    1.44627e+05    7.41290e+05   -4.12482e+04   -5.35029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48594e+04   -4.42457e+06    8.56515e+05   -3.56806e+06   -3.47085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.03252e+02    9.08794e+01    4.61629e-06

           Step           Time
       44830000    89660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08740e+03    2.52799e+04    1.71182e+04    1.43996e+03   -4.40199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00397e+03    1.44347e+05    7.38435e+05   -4.11809e+04   -5.34666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47908e+04   -4.42374e+06    8.56134e+05   -3.56761e+06   -3.47066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09690e+02   -2.02590e+02    3.65529e+00    4.67941e-06

           Step           Time
       44835000    89670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41227e+03    2.50235e+04    1.72549e+04    1.52949e+03   -4.46469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87841e+03    1.44126e+05    7.39280e+05   -4.12492e+04   -5.35038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43914e+04   -4.42719e+06    8.58763e+05   -3.56843e+06   -3.47045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10641e+02   -2.03262e+02   -2.01849e+01    4.54628e-06

           Step           Time
       44840000    89680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24716e+03    2.52775e+04    1.69709e+04    1.53026e+03   -4.44005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92215e+03    1.44063e+05    7.41174e+05   -4.12387e+04   -5.34982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45413e+04   -4.42477e+06    8.57344e+05   -3.56742e+06   -3.47028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10128e+02   -2.03159e+02    3.78279e+01    4.68272e-06

           Step           Time
       44845000    89690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51373e+03    2.52147e+04    1.72795e+04    1.64079e+03   -4.33145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00492e+03    1.43992e+05    7.40954e+05   -4.12472e+04   -5.34802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46678e+04   -4.42233e+06    8.59792e+05   -3.56254e+06   -3.47001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11013e+02   -2.03242e+02    6.80354e+01    4.61608e-06

           Step           Time
       44850000    89700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93164e+03    2.49753e+04    1.69593e+04    1.59941e+03   -4.30656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89172e+03    1.43971e+05    7.36202e+05   -4.12160e+04   -5.34831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43143e+04   -4.42899e+06    8.55858e+05   -3.57313e+06   -3.46989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.02935e+02   -5.13416e+01    4.49368e-06

           Step           Time
       44855000    89710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13976e+03    2.54507e+04    1.71214e+04    1.57696e+03   -4.30798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95061e+03    1.43780e+05    7.42628e+05   -4.12458e+04   -5.35356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45723e+04   -4.42689e+06    8.55801e+05   -3.57109e+06   -3.46962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09569e+02   -2.03228e+02    6.05820e+01    4.55653e-06

           Step           Time
       44860000    89720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18011e+03    2.47869e+04    1.72563e+04    1.57106e+03   -4.35003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83204e+03    1.43722e+05    7.36859e+05   -4.12337e+04   -5.34346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47545e+04   -4.42308e+06    8.54282e+05   -3.56879e+06   -3.46943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09020e+02   -2.03109e+02   -1.17949e+01    4.65510e-06

           Step           Time
       44865000    89730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95277e+03    2.54471e+04    1.72007e+04    1.54670e+03   -4.31486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02290e+03    1.44309e+05    7.38224e+05   -4.11839e+04   -5.34722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48494e+04   -4.42416e+06    8.57653e+05   -3.56651e+06   -3.46923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.02619e+02   -2.34246e+01    4.62142e-06

           Step           Time
       44870000    89740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35464e+03    2.54617e+04    1.72066e+04    1.68463e+03   -4.37993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97713e+03    1.44113e+05    7.39820e+05   -4.11745e+04   -5.34804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48295e+04   -4.42315e+06    8.56896e+05   -3.56625e+06   -3.46898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.02527e+02    1.36998e+00    4.63481e-06

           Step           Time
       44875000    89750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11094e+03    2.53623e+04    1.70866e+04    1.66765e+03   -4.34741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98545e+03    1.42958e+05    7.40196e+05   -4.12164e+04   -5.35100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46605e+04   -4.42754e+06    8.57216e+05   -3.57032e+06   -3.46884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10081e+02   -2.02939e+02   -4.86357e+00    4.59797e-06

           Step           Time
       44880000    89760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25880e+03    2.45608e+04    1.68604e+04    1.55561e+03   -4.22371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14678e+03    1.44892e+05    7.40873e+05   -4.12373e+04   -5.35144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43799e+04   -4.42638e+06    8.55415e+05   -3.57096e+06   -3.46857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.03145e+02    4.10604e+01    4.55281e-06

           Step           Time
       44885000    89770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00763e+03    2.50715e+04    1.70653e+04    1.63277e+03   -4.28193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99234e+03    1.43900e+05    7.39193e+05   -4.11770e+04   -5.34677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45763e+04   -4.42379e+06    8.55207e+05   -3.56859e+06   -3.46840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.02552e+02    7.02766e+00    4.61518e-06

           Step           Time
       44890000    89780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05848e+03    2.52919e+04    1.69812e+04    1.53828e+03   -4.21996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92273e+03    1.44047e+05    7.39059e+05   -4.12400e+04   -5.34912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44908e+04   -4.42619e+06    8.57310e+05   -3.56888e+06   -3.46819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.03171e+02    4.36433e+00    4.65863e-06

           Step           Time
       44895000    89790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36901e+03    2.49293e+04    1.70966e+04    1.64434e+03   -4.26561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07290e+03    1.43864e+05    7.40286e+05   -4.12680e+04   -5.35509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45012e+04   -4.43086e+06    8.56649e+05   -3.57421e+06   -3.46793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09876e+02   -2.03447e+02   -1.91055e-01    4.62247e-06

           Step           Time
       44900000    89800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04090e+03    2.51291e+04    1.69985e+04    1.56526e+03   -4.31727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97119e+03    1.43905e+05    7.41719e+05   -4.12328e+04   -5.35481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45864e+04   -4.42944e+06    8.57772e+05   -3.57167e+06   -3.46778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.03100e+02    5.44620e+00    4.40173e-06

           Step           Time
       44905000    89810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17703e+03    2.49544e+04    1.71928e+04    1.47250e+03   -4.23835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95125e+03    1.44072e+05    7.38174e+05   -4.12344e+04   -5.34580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44399e+04   -4.42384e+06    8.56321e+05   -3.56751e+06   -3.46758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09758e+02   -2.03117e+02   -3.58394e+00    4.57603e-06

           Step           Time
       44910000    89820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.59465e+03    2.56301e+04    1.72504e+04    1.58749e+03   -4.40676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90822e+03    1.43837e+05    7.41340e+05   -4.12357e+04   -5.34875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48565e+04   -4.42239e+06    8.58114e+05   -3.56428e+06   -3.46733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.03129e+02    3.22015e+01    4.59985e-06

           Step           Time
       44915000    89830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43604e+03    2.53350e+04    1.70663e+04    1.62353e+03   -4.31097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96821e+03    1.43426e+05    7.37019e+05   -4.12257e+04   -5.34369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46735e+04   -4.42268e+06    8.57157e+05   -3.56552e+06   -3.46721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10060e+02   -2.03030e+02   -1.85593e+01    4.72433e-06

           Step           Time
       44920000    89840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81824e+03    2.53572e+04    1.71444e+04    1.58712e+03   -4.33660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01264e+03    1.44047e+05    7.39450e+05   -4.12713e+04   -5.35090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45841e+04   -4.42750e+06    8.55977e+05   -3.57153e+06   -3.46696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.03480e+02    2.44677e+01    4.66275e-06

           Step           Time
       44925000    89850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27934e+03    2.53135e+04    1.70360e+04    1.55317e+03   -4.34628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02731e+03    1.43194e+05    7.36537e+05   -4.11863e+04   -5.34318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47299e+04   -4.42305e+06    8.57787e+05   -3.56526e+06   -3.46681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10288e+02   -2.02643e+02   -2.17596e+01    4.60998e-06

           Step           Time
       44930000    89860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35368e+03    2.49589e+04    1.72111e+04    1.51599e+03   -4.36001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.77781e+03    1.43840e+05    7.41170e+05   -4.12117e+04   -5.35140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45877e+04   -4.42656e+06    8.55451e+05   -3.57110e+06   -3.46660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09443e+02   -2.02893e+02   -1.29788e+01    4.58831e-06

           Step           Time
       44935000    89870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44712e+03    2.52830e+04    1.71229e+04    1.55112e+03   -4.45052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94605e+03    1.43587e+05    7.38366e+05   -4.12216e+04   -5.34959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45117e+04   -4.42745e+06    8.57850e+05   -3.56960e+06   -3.46638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10311e+02   -2.02990e+02   -1.49201e+01    4.60151e-06

           Step           Time
       44940000    89880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05384e+03    2.53337e+04    1.69931e+04    1.60381e+03   -4.37735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06833e+03    1.43658e+05    7.41271e+05   -4.11881e+04   -5.35280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46206e+04   -4.42776e+06    8.53706e+05   -3.57406e+06   -3.46618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08811e+02   -2.02661e+02    2.63539e+01    4.57565e-06

           Step           Time
       44945000    89890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37923e+03    2.54995e+04    1.73011e+04    1.60143e+03   -4.32162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95391e+03    1.43575e+05    7.37293e+05   -4.12402e+04   -5.34417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45304e+04   -4.42260e+06    8.57269e+05   -3.56533e+06   -3.46601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.03174e+02   -7.20416e+00    4.67802e-06

           Step           Time
       44950000    89900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03236e+03    2.55196e+04    1.72894e+04    1.51072e+03   -4.36521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84587e+03    1.43794e+05    7.40802e+05   -4.12301e+04   -5.35060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47036e+04   -4.42570e+06    8.59490e+05   -3.56621e+06   -3.46579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10904e+02   -2.03074e+02    3.06810e+00    4.70229e-06

           Step           Time
       44955000    89910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35931e+03    2.53756e+04    1.69452e+04    1.57201e+03   -4.20806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92423e+03    1.43681e+05    7.36954e+05   -4.12391e+04   -5.34502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49389e+04   -4.42371e+06    8.57406e+05   -3.56631e+06   -3.46562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10150e+02   -2.03163e+02   -7.53754e+00    4.75299e-06

           Step           Time
       44960000    89920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17470e+03    2.51983e+04    1.70771e+04    1.54346e+03   -4.26608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12228e+03    1.43667e+05    7.38024e+05   -4.11849e+04   -5.34709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48225e+04   -4.42492e+06    8.56530e+05   -3.56839e+06   -3.46539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.02629e+02    1.96910e+00    4.57391e-06

           Step           Time
       44965000    89930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36478e+03    2.54167e+04    1.69869e+04    1.61593e+03   -4.27587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84675e+03    1.43278e+05    7.37822e+05   -4.12626e+04   -5.34814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49238e+04   -4.42642e+06    8.59396e+05   -3.56702e+06   -3.46523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10870e+02   -2.03394e+02   -4.00267e+01    4.65718e-06

           Step           Time
       44970000    89940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00122e+03    2.49286e+04    1.69852e+04    1.56336e+03   -4.23369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11761e+03    1.43420e+05    7.38524e+05   -4.11811e+04   -5.35223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43315e+04   -4.43077e+06    8.55188e+05   -3.57558e+06   -3.46501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.02592e+02   -6.13924e+01    4.58731e-06

           Step           Time
       44975000    89950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42677e+03    2.50614e+04    1.72616e+04    1.51855e+03   -4.38517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03772e+03    1.43892e+05    7.38317e+05   -4.12396e+04   -5.34508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45042e+04   -4.42269e+06    8.56898e+05   -3.56579e+06   -3.46479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09966e+02   -2.03167e+02   -6.26709e-01    4.62532e-06

           Step           Time
       44980000    89960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26485e+03    2.52471e+04    1.71023e+04    1.70807e+03   -4.48707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97558e+03    1.43237e+05    7.43339e+05   -4.12638e+04   -5.35339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46856e+04   -4.42658e+06    8.58491e+05   -3.56809e+06   -3.46465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.03405e+02    8.26829e+01    4.63006e-06

Writing checkpoint, step 44984900 at Tue Apr  2 15:15:13 2024


           Step           Time
       44985000    89970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24843e+03    2.50868e+04    1.69371e+04    1.51456e+03   -4.32243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94375e+03    1.43655e+05    7.38293e+05   -4.12408e+04   -5.34764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46642e+04   -4.42586e+06    8.57172e+05   -3.56869e+06   -3.46448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.03180e+02   -1.18895e+00    4.59914e-06

           Step           Time
       44990000    89980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24624e+03    2.52415e+04    1.69064e+04    1.62183e+03   -4.31445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85830e+03    1.43173e+05    7.36528e+05   -4.12797e+04   -5.35203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44118e+04   -4.43264e+06    8.59403e+05   -3.57323e+06   -3.46425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10872e+02   -2.03562e+02   -5.56766e+01    4.52355e-06

           Step           Time
       44995000    89990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41638e+03    2.50704e+04    1.71723e+04    1.61524e+03   -4.27976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83812e+03    1.42731e+05    7.34045e+05   -4.12303e+04   -5.33944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47456e+04   -4.42231e+06    8.56859e+05   -3.56545e+06   -3.46408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09952e+02   -2.03076e+02   -6.90863e+01    4.64875e-06

           Step           Time
       45000000    90000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12296e+03    2.52230e+04    1.72574e+04    1.64980e+03   -4.24532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87801e+03    1.44133e+05    7.38003e+05   -4.11566e+04   -5.34217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45644e+04   -4.41974e+06    8.57623e+05   -3.56212e+06   -3.46382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.02352e+02   -5.25513e+00    4.70099e-06

           Step           Time
       45005000    90010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12185e+03    2.55939e+04    1.70905e+04    1.50838e+03   -4.38257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13596e+03    1.43698e+05    7.39219e+05   -4.12386e+04   -5.34661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46790e+04   -4.42319e+06    8.56056e+05   -3.56713e+06   -3.46356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09662e+02   -2.03157e+02    3.75045e+01    4.65014e-06

           Step           Time
       45010000    90020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29510e+03    2.54413e+04    1.73101e+04    1.63278e+03   -4.32724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78940e+03    1.43421e+05    7.37534e+05   -4.12332e+04   -5.34731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49184e+04   -4.42553e+06    8.54724e+05   -3.57080e+06   -3.46334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09180e+02   -2.03105e+02   -3.49689e+01    4.60826e-06

           Step           Time
       45015000    90030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98858e+03    2.50034e+04    1.70897e+04    1.56795e+03   -4.31271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01921e+03    1.43963e+05    7.39385e+05   -4.12533e+04   -5.35340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46897e+04   -4.43026e+06    8.59718e+05   -3.57054e+06   -3.46322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10986e+02   -2.03302e+02    2.30234e+01    4.57894e-06

           Step           Time
       45020000    90040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09903e+03    2.46396e+04    1.69930e+04    1.52833e+03   -4.27197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95748e+03    1.44043e+05    7.40365e+05   -4.12189e+04   -5.35502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46126e+04   -4.43128e+06    8.55008e+05   -3.57627e+06   -3.46303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09283e+02   -2.02964e+02   -2.80496e+01    4.59236e-06

           Step           Time
       45025000    90050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94352e+03    2.50232e+04    1.69775e+04    1.55714e+03   -4.23659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06879e+03    1.43864e+05    7.42001e+05   -4.12152e+04   -5.35343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45151e+04   -4.42793e+06    8.56390e+05   -3.57154e+06   -3.46282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.02928e+02    6.41866e+01    4.57531e-06

           Step           Time
       45030000    90060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10937e+03    2.54890e+04    1.68232e+04    1.60333e+03   -4.13792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99563e+03    1.43458e+05    7.35180e+05   -4.12268e+04   -5.34472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46527e+04   -4.42577e+06    8.55085e+05   -3.57069e+06   -3.46260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09310e+02   -2.03042e+02   -4.30178e+01    4.57687e-06

           Step           Time
       45035000    90070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50265e+03    2.53285e+04    1.72274e+04    1.50170e+03   -4.33706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89251e+03    1.43575e+05    7.37069e+05   -4.11796e+04   -5.34544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50397e+04   -4.42382e+06    8.58663e+05   -3.56516e+06   -3.46241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10605e+02   -2.02577e+02   -6.11839e+01    4.58297e-06

           Step           Time
       45040000    90080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19540e+03    2.50523e+04    1.72858e+04    1.54980e+03   -4.20691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92517e+03    1.43651e+05    7.36497e+05   -4.11328e+04   -5.34307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46960e+04   -4.42256e+06    8.58482e+05   -3.56407e+06   -3.46228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10539e+02   -2.02118e+02   -2.71048e+01    4.57171e-06

           Step           Time
       45045000    90090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17174e+03    2.52206e+04    1.69329e+04    1.53665e+03   -4.23439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83285e+03    1.43358e+05    7.37716e+05   -4.12383e+04   -5.34722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44518e+04   -4.42648e+06    8.58501e+05   -3.56798e+06   -3.46205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10546e+02   -2.03155e+02   -1.16087e+00    4.64440e-06

           Step           Time
       45050000    90100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98784e+03    2.49200e+04    1.68775e+04    1.55322e+03   -4.26269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03752e+03    1.43735e+05    7.33610e+05   -4.12747e+04   -5.34688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43584e+04   -4.43034e+06    8.55282e+05   -3.57506e+06   -3.46187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.03513e+02   -9.29146e+01    4.57033e-06

           Step           Time
       45055000    90110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05112e+03    2.54913e+04    1.71466e+04    1.57786e+03   -4.30979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02913e+03    1.43998e+05    7.34109e+05   -4.12235e+04   -5.34163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46600e+04   -4.42310e+06    8.56828e+05   -3.56627e+06   -3.46166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09941e+02   -2.03009e+02   -5.87083e+01    4.71983e-06

           Step           Time
       45060000    90120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05055e+03    2.51472e+04    1.70528e+04    1.52526e+03   -4.28968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94190e+03    1.44120e+05    7.38536e+05   -4.12322e+04   -5.35121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47085e+04   -4.42865e+06    8.57189e+05   -3.57146e+06   -3.46147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10071e+02   -2.03095e+02   -3.16561e+01    4.55059e-06

           Step           Time
       45065000    90130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17143e+03    2.46671e+04    1.70558e+04    1.58336e+03   -4.37296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94835e+03    1.44018e+05    7.41022e+05   -4.12693e+04   -5.35253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48057e+04   -4.42790e+06    8.54440e+05   -3.57346e+06   -3.46123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09077e+02   -2.03459e+02    6.84515e+00    4.54542e-06

           Step           Time
       45070000    90140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19596e+03    2.54293e+04    1.71583e+04    1.53158e+03   -4.33146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94774e+03    1.43927e+05    7.44925e+05   -4.12619e+04   -5.35550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48101e+04   -4.42617e+06    8.58478e+05   -3.56769e+06   -3.46106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10538e+02   -2.03387e+02    1.04608e+02    4.62084e-06

           Step           Time
       45075000    90150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93702e+03    2.56319e+04    1.69612e+04    1.56828e+03   -4.32232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92744e+03    1.43507e+05    7.38760e+05   -4.12273e+04   -5.34945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45145e+04   -4.42719e+06    8.57226e+05   -3.56997e+06   -3.46087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10085e+02   -2.03047e+02    1.68396e-01    4.60606e-06

           Step           Time
       45080000    90160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19932e+03    2.54352e+04    1.71525e+04    1.57846e+03   -4.31904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97002e+03    1.43997e+05    7.36675e+05   -4.11434e+04   -5.34366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44091e+04   -4.42271e+06    8.55872e+05   -3.56684e+06   -3.46069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.02222e+02   -3.27588e+01    4.52106e-06

           Step           Time
       45085000    90170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03883e+03    2.51725e+04    1.73230e+04    1.67492e+03   -4.30182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06794e+03    1.44236e+05    7.42352e+05   -4.12734e+04   -5.35382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46379e+04   -4.42689e+06    8.57715e+05   -3.56918e+06   -3.46050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.03500e+02    5.40785e+01    4.63703e-06

           Step           Time
       45090000    90180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31081e+03    2.50698e+04    1.70229e+04    1.50398e+03   -4.34848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09139e+03    1.44378e+05    7.43723e+05   -4.12158e+04   -5.35612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48953e+04   -4.42769e+06    8.56611e+05   -3.57108e+06   -3.46030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09862e+02   -2.02934e+02    3.50398e+01    4.55766e-06

           Step           Time
       45095000    90190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41995e+03    2.54857e+04    1.70143e+04    1.52190e+03   -4.24272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93152e+03    1.43348e+05    7.38640e+05   -4.12317e+04   -5.34890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44450e+04   -4.42656e+06    8.57695e+05   -3.56887e+06   -3.46013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.03090e+02    7.03342e+00    4.66040e-06

           Step           Time
       45100000    90200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26727e+03    2.51065e+04    1.69778e+04    1.54213e+03   -4.25180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88073e+03    1.43772e+05    7.38053e+05   -4.11876e+04   -5.35039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46974e+04   -4.42853e+06    8.55525e+05   -3.57300e+06   -3.45996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09470e+02   -2.02656e+02   -4.94205e+01    4.53347e-06

           Step           Time
       45105000    90210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15959e+03    2.52919e+04    1.72288e+04    1.54633e+03   -4.31915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93506e+03    1.43988e+05    7.43094e+05   -4.12876e+04   -5.35899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45041e+04   -4.43184e+06    8.56332e+05   -3.57551e+06   -3.45972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09762e+02   -2.03640e+02    5.96006e+01    4.45363e-06

           Step           Time
       45110000    90220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23051e+03    2.49905e+04    1.71034e+04    1.62473e+03   -4.19998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92786e+03    1.43893e+05    7.39488e+05   -4.11809e+04   -5.34778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45463e+04   -4.42435e+06    8.58039e+05   -3.56632e+06   -3.45958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10379e+02   -2.02590e+02    1.84952e-01    4.64535e-06

           Step           Time
       45115000    90230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26817e+03    2.46709e+04    1.69465e+04    1.51064e+03   -4.34517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01642e+03    1.44002e+05    7.38181e+05   -4.12365e+04   -5.35296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45403e+04   -4.43141e+06    8.54327e+05   -3.57708e+06   -3.45934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09036e+02   -2.03137e+02   -5.79376e+01    4.66927e-06

           Step           Time
       45120000    90240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13267e+03    2.50269e+04    1.72647e+04    1.60857e+03   -4.29125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94769e+03    1.44437e+05    7.40644e+05   -4.11795e+04   -5.35375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48207e+04   -4.42834e+06    8.56768e+05   -3.57157e+06   -3.45915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.02576e+02    2.41656e+00    4.68443e-06

           Step           Time
       45125000    90250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25417e+03    2.49571e+04    1.71187e+04    1.61571e+03   -4.23753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96616e+03    1.44408e+05    7.41360e+05   -4.12271e+04   -5.35040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47483e+04   -4.42444e+06    8.55132e+05   -3.56931e+06   -3.45894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09327e+02   -2.03045e+02    3.29858e+01    4.61538e-06

           Step           Time
       45130000    90260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20522e+03    2.55392e+04    1.72953e+04    1.57469e+03   -4.30222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82535e+03    1.44045e+05    7.39165e+05   -4.11921e+04   -5.34797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46641e+04   -4.42415e+06    8.57626e+05   -3.56653e+06   -3.45880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10229e+02   -2.02700e+02   -2.35944e+01    4.67266e-06

           Step           Time
       45135000    90270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98436e+03    2.47681e+04    1.72319e+04    1.62000e+03   -4.32741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07788e+03    1.44156e+05    7.36917e+05   -4.12503e+04   -5.34575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46304e+04   -4.42494e+06    8.56763e+05   -3.56818e+06   -3.45858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09918e+02   -2.03273e+02   -2.24798e+01    4.48787e-06

           Step           Time
       45140000    90280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11922e+03    2.46987e+04    1.71354e+04    1.58639e+03   -4.28457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88620e+03    1.44064e+05    7.41678e+05   -4.12262e+04   -5.35372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47836e+04   -4.42828e+06    8.55470e+05   -3.57281e+06   -3.45836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09450e+02   -2.03035e+02   -1.41159e-01    4.59885e-06

           Step           Time
       45145000    90290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.62242e+03    2.51043e+04    1.70995e+04    1.54644e+03   -4.32137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92042e+03    1.43793e+05    7.36900e+05   -4.12385e+04   -5.34392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47527e+04   -4.42274e+06    8.56843e+05   -3.56590e+06   -3.45816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.03157e+02   -8.02823e+00    4.56400e-06

           Step           Time
       45150000    90300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25710e+03    2.48173e+04    1.71206e+04    1.60011e+03   -4.28901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96515e+03    1.44236e+05    7.40910e+05   -4.12621e+04   -5.35284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48125e+04   -4.42768e+06    8.57317e+05   -3.57036e+06   -3.45795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10118e+02   -2.03389e+02    3.03828e+00    4.61128e-06

           Step           Time
       45155000    90310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33741e+03    2.49842e+04    1.72526e+04    1.53987e+03   -4.28934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85246e+03    1.44305e+05    7.36702e+05   -4.11387e+04   -5.34452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47562e+04   -4.42322e+06    8.60120e+05   -3.56310e+06   -3.45778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11132e+02   -2.02176e+02   -4.65410e+01    4.68735e-06

           Step           Time
       45160000    90320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39683e+03    2.54693e+04    1.72262e+04    1.53754e+03   -4.25010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96468e+03    1.44008e+05    7.36985e+05   -4.12336e+04   -5.34498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47338e+04   -4.42314e+06    8.58038e+05   -3.56510e+06   -3.45749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10378e+02   -2.03108e+02   -4.71441e+01    4.68026e-06

           Step           Time
       45165000    90330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96353e+03    2.48950e+04    1.70984e+04    1.54686e+03   -4.26298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09169e+03    1.44174e+05    7.33953e+05   -4.11746e+04   -5.33969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45814e+04   -4.42182e+06    8.56641e+05   -3.56518e+06   -3.45739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09873e+02   -2.02528e+02   -6.02909e+01    4.56314e-06

           Step           Time
       45170000    90340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11738e+03    2.47150e+04    1.70682e+04    1.60627e+03   -4.25389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02941e+03    1.44430e+05    7.42965e+05   -4.12720e+04   -5.35594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47667e+04   -4.42877e+06    8.58315e+05   -3.57045e+06   -3.45713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10479e+02   -2.03486e+02    8.00775e+01    4.56286e-06

           Step           Time
       45175000    90350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21567e+03    2.53530e+04    1.69375e+04    1.50273e+03   -4.26129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03925e+03    1.44206e+05    7.42648e+05   -4.12340e+04   -5.35457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47462e+04   -4.42742e+06    8.59938e+05   -3.56748e+06   -3.45695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11066e+02   -2.03112e+02    3.68244e+01    4.54006e-06

           Step           Time
       45180000    90360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12573e+03    2.49082e+04    1.68258e+04    1.62170e+03   -4.14711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06924e+03    1.44195e+05    7.39129e+05   -4.12500e+04   -5.34659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48077e+04   -4.42330e+06    8.56463e+05   -3.56684e+06   -3.45676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.03270e+02    3.99086e+01    4.53034e-06

           Step           Time
       45185000    90370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32528e+03    2.51332e+04    1.69358e+04    1.59787e+03   -4.33451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96877e+03    1.43878e+05    7.36625e+05   -4.11683e+04   -5.34444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46653e+04   -4.42381e+06    8.57110e+05   -3.56670e+06   -3.45663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.02467e+02   -2.72370e+01    4.62638e-06

           Step           Time
       45190000    90380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49561e+03    2.53995e+04    1.71344e+04    1.62646e+03   -4.34096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80337e+03    1.43934e+05    7.40782e+05   -4.11424e+04   -5.34707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48028e+04   -4.42157e+06    8.58636e+05   -3.56294e+06   -3.45636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10595e+02   -2.02212e+02   -1.96750e+01    4.60083e-06

Writing checkpoint, step 45194200 at Tue Apr  2 15:30:13 2024


           Step           Time
       45195000    90390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12304e+03    2.53593e+04    1.70981e+04    1.54749e+03   -4.24069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09224e+03    1.44289e+05    7.38844e+05   -4.12562e+04   -5.34609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46062e+04   -4.42263e+06    8.58227e+05   -3.56440e+06   -3.45620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.03331e+02    7.76854e+01    4.66283e-06

           Step           Time
       45200000    90400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24738e+03    2.48191e+04    1.69717e+04    1.51658e+03   -4.31200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89582e+03    1.43961e+05    7.38945e+05   -4.12390e+04   -5.35040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43880e+04   -4.42820e+06    8.56185e+05   -3.57202e+06   -3.45605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.03161e+02   -2.24969e+01    4.52389e-06

           Step           Time
       45205000    90410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09233e+03    2.51172e+04    1.70910e+04    1.65172e+03   -4.34600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93824e+03    1.44535e+05    7.38198e+05   -4.11492e+04   -5.34956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47000e+04   -4.42673e+06    8.59080e+05   -3.56765e+06   -3.45583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10755e+02   -2.02279e+02   -1.88922e+01    4.56829e-06

           Step           Time
       45210000    90420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04330e+03    2.53097e+04    1.71654e+04    1.59545e+03   -4.33540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00992e+03    1.44569e+05    7.38223e+05   -4.12024e+04   -5.34824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45681e+04   -4.42530e+06    8.55792e+05   -3.56951e+06   -3.45561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09566e+02   -2.02801e+02    2.87794e+00    4.53633e-06

           Step           Time
       45215000    90430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38025e+03    2.52014e+04    1.72014e+04    1.57354e+03   -4.38460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89420e+03    1.44217e+05    7.42036e+05   -4.12709e+04   -5.35466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45262e+04   -4.42829e+06    8.56335e+05   -3.57195e+06   -3.45537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09763e+02   -2.03476e+02    1.96854e+01    4.45212e-06

           Step           Time
       45220000    90440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31093e+03    2.50480e+04    1.69403e+04    1.48523e+03   -4.28283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89613e+03    1.44004e+05    7.39017e+05   -4.12208e+04   -5.35161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45569e+04   -4.42885e+06    8.56471e+05   -3.57238e+06   -3.45518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09812e+02   -2.02982e+02   -2.82035e+01    4.59318e-06

           Step           Time
       45225000    90450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16192e+03    2.53147e+04    1.71548e+04    1.59485e+03   -4.36327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92162e+03    1.43405e+05    7.37752e+05   -4.12514e+04   -5.34881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45452e+04   -4.42758e+06    8.58710e+05   -3.56887e+06   -3.45499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.03283e+02   -4.78185e+01    4.66257e-06

           Step           Time
       45230000    90460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24092e+03    2.52825e+04    1.71035e+04    1.51920e+03   -4.29897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01272e+03    1.43820e+05    7.36136e+05   -4.12240e+04   -5.34560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45947e+04   -4.42541e+06    8.58243e+05   -3.56717e+06   -3.45482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.03014e+02   -9.00911e+00    4.60825e-06

           Step           Time
       45235000    90470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50863e+03    2.44968e+04    1.71929e+04    1.47626e+03   -4.31844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96159e+03    1.43834e+05    7.37439e+05   -4.13049e+04   -5.34898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45318e+04   -4.42816e+06    8.55682e+05   -3.57248e+06   -3.45461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09527e+02   -2.03810e+02   -3.06575e+01    4.56846e-06

           Step           Time
       45240000    90480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87582e+03    2.50569e+04    1.67881e+04    1.51936e+03   -4.35130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04626e+03    1.44413e+05    7.42073e+05   -4.12734e+04   -5.35283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45491e+04   -4.42714e+06    8.54189e+05   -3.57295e+06   -3.45440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08986e+02   -2.03500e+02    8.97712e+01    4.66945e-06

           Step           Time
       45245000    90490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40161e+03    2.54847e+04    1.71884e+04    1.52643e+03   -4.12890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96232e+03    1.44059e+05    7.41287e+05   -4.12609e+04   -5.34915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47897e+04   -4.42284e+06    8.57789e+05   -3.56506e+06   -3.45425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10289e+02   -2.03377e+02    2.94491e+01    4.63204e-06

           Step           Time
       45250000    90500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28500e+03    2.52390e+04    1.69363e+04    1.52474e+03   -4.36208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94682e+03    1.44451e+05    7.39522e+05   -4.11916e+04   -5.34961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46505e+04   -4.42561e+06    8.55727e+05   -3.56988e+06   -3.45406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09543e+02   -2.02696e+02    2.64137e+00    4.62351e-06

           Step           Time
       45255000    90510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28363e+03    2.48576e+04    1.71065e+04    1.59038e+03   -4.28139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86390e+03    1.43990e+05    7.37221e+05   -4.12184e+04   -5.34373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47957e+04   -4.42252e+06    8.59224e+05   -3.56330e+06   -3.45395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10808e+02   -2.02959e+02   -2.87809e+01    4.68226e-06

           Step           Time
       45260000    90520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13991e+03    2.48295e+04    1.71506e+04    1.56039e+03   -4.39914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91006e+03    1.43664e+05    7.36494e+05   -4.12272e+04   -5.35030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45861e+04   -4.43059e+06    8.55538e+05   -3.57505e+06   -3.45371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09474e+02   -2.03046e+02   -5.73529e+01    4.53833e-06

           Step           Time
       45265000    90530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33429e+03    2.53539e+04    1.70700e+04    1.57039e+03   -4.39255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08110e+03    1.43310e+05    7.35944e+05   -4.12338e+04   -5.34505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47548e+04   -4.42526e+06    8.54042e+05   -3.57121e+06   -3.45341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08933e+02   -2.03111e+02   -6.24284e+01    4.63957e-06

           Step           Time
       45270000    90540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26035e+03    2.51685e+04    1.71793e+04    1.57150e+03   -4.23811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98727e+03    1.44644e+05    7.41308e+05   -4.12056e+04   -5.34987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47853e+04   -4.42341e+06    8.60483e+05   -3.56293e+06   -3.45330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11263e+02   -2.02833e+02    3.91747e+01    4.62241e-06

           Step           Time
       45275000    90550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11374e+03    2.53016e+04    1.70208e+04    1.51541e+03   -4.34569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03868e+03    1.43923e+05    7.38887e+05   -4.12289e+04   -5.34331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46230e+04   -4.42046e+06    8.56461e+05   -3.56400e+06   -3.45310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.03062e+02    3.37437e+01    4.66852e-06

           Step           Time
       45280000    90560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35771e+03    2.54165e+04    1.72583e+04    1.48458e+03   -4.27142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82965e+03    1.43820e+05    7.36283e+05   -4.12119e+04   -5.34568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47047e+04   -4.42501e+06    8.57886e+05   -3.56712e+06   -3.45286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10323e+02   -2.02895e+02   -3.82805e+01    4.68571e-06

           Step           Time
       45285000    90570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29393e+03    2.50158e+04    1.68604e+04    1.52235e+03   -4.25556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04727e+03    1.44076e+05    7.33004e+05   -4.12133e+04   -5.34160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48612e+04   -4.42439e+06    8.54749e+05   -3.56964e+06   -3.45267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09189e+02   -2.02909e+02   -8.36294e+01    4.59955e-06

           Step           Time
       45290000    90580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99810e+03    2.52406e+04    1.71964e+04    1.66894e+03   -4.23827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05838e+03    1.44115e+05    7.37729e+05   -4.12095e+04   -5.34723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45606e+04   -4.42511e+06    8.59424e+05   -3.56569e+06   -3.45248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10880e+02   -2.02872e+02   -1.35206e+01    4.56050e-06

           Step           Time
       45295000    90590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24610e+03    2.50081e+04    1.73083e+04    1.61421e+03   -4.43234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92834e+03    1.43859e+05    7.38818e+05   -4.11762e+04   -5.34451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48559e+04   -4.42148e+06    8.56990e+05   -3.56449e+06   -3.45231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.02544e+02   -8.44261e+00    4.63231e-06

           Step           Time
       45300000    90600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12826e+03    2.52218e+04    1.68755e+04    1.56046e+03   -4.35097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86188e+03    1.44067e+05    7.42037e+05   -4.12548e+04   -5.35637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46851e+04   -4.43054e+06    8.54780e+05   -3.57576e+06   -3.45211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09200e+02   -2.03317e+02    4.59890e+01    4.64697e-06

           Step           Time
       45305000    90610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91994e+03    2.54398e+04    1.70666e+04    1.53278e+03   -4.42671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09449e+03    1.44765e+05    7.41714e+05   -4.12336e+04   -5.35138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45191e+04   -4.42499e+06    8.55510e+05   -3.56948e+06   -3.45189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09464e+02   -2.03108e+02    6.02754e+01    4.69984e-06

           Step           Time
       45310000    90620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21674e+03    2.51873e+04    1.70463e+04    1.59020e+03   -4.23014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92840e+03    1.43805e+05    7.34484e+05   -4.12642e+04   -5.34474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46742e+04   -4.42630e+06    8.55275e+05   -3.57102e+06   -3.45171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.03410e+02   -3.56104e+01    4.68948e-06

           Step           Time
       45315000    90630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10059e+03    2.55725e+04    1.72322e+04    1.53627e+03   -4.30549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08068e+03    1.43450e+05    7.36663e+05   -4.12210e+04   -5.34378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47668e+04   -4.42290e+06    8.56063e+05   -3.56684e+06   -3.45150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09664e+02   -2.02985e+02   -9.62039e+00    4.66384e-06

           Step           Time
       45320000    90640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18585e+03    2.50875e+04    1.69965e+04    1.50067e+03   -4.29673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91363e+03    1.44179e+05    7.37515e+05   -4.12566e+04   -5.34957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43895e+04   -4.42836e+06    8.53320e+05   -3.57504e+06   -3.45128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08672e+02   -2.03335e+02   -3.67129e+01    4.70499e-06

           Step           Time
       45325000    90650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33898e+03    2.51031e+04    1.71831e+04    1.52953e+03   -4.33464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91453e+03    1.43615e+05    7.42619e+05   -4.12954e+04   -5.35262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45944e+04   -4.42635e+06    8.56722e+05   -3.56963e+06   -3.45109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.03717e+02    4.46326e+01    4.54027e-06

           Step           Time
       45330000    90660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14939e+03    2.48597e+04    1.67941e+04    1.62640e+03   -4.27270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00919e+03    1.43819e+05    7.36282e+05   -4.12379e+04   -5.34692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44776e+04   -4.42741e+06    8.58429e+05   -3.56898e+06   -3.45099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.03151e+02   -5.59313e+01    4.72449e-06

           Step           Time
       45335000    90670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20981e+03    2.51263e+04    1.71707e+04    1.52119e+03   -4.25102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03732e+03    1.43992e+05    7.38371e+05   -4.12083e+04   -5.35068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43441e+04   -4.42836e+06    8.62153e+05   -3.56621e+06   -3.45072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11867e+02   -2.02860e+02   -2.00061e+01    4.55677e-06

           Step           Time
       45340000    90680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95663e+03    2.53399e+04    1.72469e+04    1.48795e+03   -4.29605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89239e+03    1.44086e+05    7.39270e+05   -4.12821e+04   -5.35064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43654e+04   -4.42757e+06    8.56913e+05   -3.57066e+06   -3.45051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09972e+02   -2.03586e+02    7.22755e+00    4.64743e-06

           Step           Time
       45345000    90690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19905e+03    2.50848e+04    1.68064e+04    1.51445e+03   -4.29631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95106e+03    1.43943e+05    7.43299e+05   -4.12220e+04   -5.35449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45888e+04   -4.42762e+06    8.60737e+05   -3.56688e+06   -3.45033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11355e+02   -2.02994e+02    4.89612e+01    4.65519e-06

           Step           Time
       45350000    90700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16771e+03    2.49107e+04    1.71746e+04    1.57638e+03   -4.28754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92626e+03    1.44206e+05    7.37001e+05   -4.11871e+04   -5.34652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44225e+04   -4.42561e+06    8.56706e+05   -3.56890e+06   -3.45012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09897e+02   -2.02651e+02   -3.03691e+01    4.60777e-06

           Step           Time
       45355000    90710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20970e+03    2.51933e+04    1.71283e+04    1.63896e+03   -4.16393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01737e+03    1.44166e+05    7.36425e+05   -4.11916e+04   -5.34580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45278e+04   -4.42485e+06    8.58663e+05   -3.56619e+06   -3.44992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10605e+02   -2.02695e+02   -4.09129e+01    4.61696e-06

           Step           Time
       45360000    90720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31713e+03    2.56322e+04    1.70674e+04    1.59086e+03   -4.26319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92405e+03    1.43616e+05    7.37720e+05   -4.11886e+04   -5.34534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44666e+04   -4.42346e+06    8.59568e+05   -3.56389e+06   -3.44978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10932e+02   -2.02666e+02   -3.66977e+00    4.59192e-06

           Step           Time
       45365000    90730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28528e+03    2.54926e+04    1.73294e+04    1.62100e+03   -4.26332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87970e+03    1.43838e+05    7.43243e+05   -4.12504e+04   -5.35344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46111e+04   -4.42565e+06    8.58865e+05   -3.56679e+06   -3.44950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10678e+02   -2.03274e+02    5.73387e+01    4.73671e-06

           Step           Time
       45370000    90740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39259e+03    2.52309e+04    1.70761e+04    1.54924e+03   -4.22793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88519e+03    1.43728e+05    7.34846e+05   -4.11962e+04   -5.34283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44833e+04   -4.42407e+06    8.57138e+05   -3.56693e+06   -3.44938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10053e+02   -2.02740e+02   -7.10191e+01    4.71581e-06

           Step           Time
       45375000    90750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28301e+03    2.53239e+04    1.70649e+04    1.53828e+03   -4.29250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87359e+03    1.43899e+05    7.36708e+05   -4.12444e+04   -5.34625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47485e+04   -4.42535e+06    8.57232e+05   -3.56812e+06   -3.44912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.03215e+02   -3.63941e+01    4.62127e-06

           Step           Time
       45380000    90760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09171e+03    2.49811e+04    1.70967e+04    1.53327e+03   -4.40315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00249e+03    1.43855e+05    7.36955e+05   -4.12310e+04   -5.34807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46999e+04   -4.42749e+06    8.56448e+05   -3.57104e+06   -3.44894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09804e+02   -2.03083e+02   -6.72840e+01    4.46082e-06

           Step           Time
       45385000    90770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83345e+03    2.53430e+04    1.70668e+04    1.44961e+03   -4.36288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97602e+03    1.44060e+05    7.37600e+05   -4.12541e+04   -5.34876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44506e+04   -4.42760e+06    8.59087e+05   -3.56851e+06   -3.44878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10758e+02   -2.03310e+02    2.45131e+01    4.68772e-06

           Step           Time
       45390000    90780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10034e+03    2.49654e+04    1.70915e+04    1.53780e+03   -4.24167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84210e+03    1.44188e+05    7.35550e+05   -4.12123e+04   -5.34412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46196e+04   -4.42467e+06    8.56855e+05   -3.56782e+06   -3.44856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09951e+02   -2.02899e+02   -7.22746e+01    4.63465e-06

           Step           Time
       45395000    90790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21261e+03    2.52316e+04    1.70641e+04    1.60510e+03   -4.39799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94668e+03    1.43904e+05    7.41671e+05   -4.12459e+04   -5.35220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46785e+04   -4.42653e+06    8.58346e+05   -3.56818e+06   -3.44832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10490e+02   -2.03229e+02    2.96048e+01    4.58760e-06

           Step           Time
       45400000    90800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41980e+03    2.53324e+04    1.71824e+04    1.50972e+03   -4.15012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83405e+03    1.43756e+05    7.41466e+05   -4.12186e+04   -5.34663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48916e+04   -4.42061e+06    8.57402e+05   -3.56320e+06   -3.44812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.02960e+02    4.53943e+01    4.56861e-06

           Step           Time
       45405000    90810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28403e+03    2.48977e+04    1.69668e+04    1.51004e+03   -4.31668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02773e+03    1.43940e+05    7.34208e+05   -4.12198e+04   -5.34408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45305e+04   -4.42625e+06    8.54281e+05   -3.57197e+06   -3.44794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09020e+02   -2.02972e+02   -1.00396e+02    4.53601e-06

           Step           Time
       45410000    90820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03115e+03    2.50066e+04    1.71683e+04    1.45925e+03   -4.31399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02164e+03    1.43845e+05    7.40096e+05   -4.12584e+04   -5.35323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46644e+04   -4.42951e+06    8.55976e+05   -3.57354e+06   -3.44772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09633e+02   -2.03353e+02    1.75291e+00    4.55908e-06

Writing checkpoint, step 45411900 at Tue Apr  2 15:45:13 2024


           Step           Time
       45415000    90830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24731e+03    2.52871e+04    1.69983e+04    1.50202e+03   -4.28964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97066e+03    1.43907e+05    7.40168e+05   -4.12640e+04   -5.35236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43296e+04   -4.42850e+06    8.56990e+05   -3.57151e+06   -3.44744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.03407e+02   -8.85098e+00    4.60161e-06

           Step           Time
       45420000    90840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05324e+03    2.46566e+04    1.71789e+04    1.61897e+03   -4.34340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06551e+03    1.44063e+05    7.42128e+05   -4.12638e+04   -5.35358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47527e+04   -4.42767e+06    8.58586e+05   -3.56908e+06   -3.44732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10577e+02   -2.03405e+02    9.18748e+01    4.61270e-06

           Step           Time
       45425000    90850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96215e+03    2.49173e+04    1.72703e+04    1.58822e+03   -4.25391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99287e+03    1.44585e+05    7.41155e+05   -4.13136e+04   -5.35610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43355e+04   -4.43086e+06    8.55178e+05   -3.57568e+06   -3.44711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09344e+02   -2.03897e+02    2.90068e+01    4.68956e-06

           Step           Time
       45430000    90860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45501e+03    2.46234e+04    1.70167e+04    1.67797e+03   -4.21802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00106e+03    1.43615e+05    7.42237e+05   -4.11860e+04   -5.35620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48152e+04   -4.43016e+06    8.55364e+05   -3.57480e+06   -3.44692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09411e+02   -2.02640e+02   -4.10483e+00    4.54665e-06

           Step           Time
       45435000    90870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.57830e+03    2.53718e+04    1.73257e+04    1.52649e+03   -4.37552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81194e+03    1.43953e+05    7.39376e+05   -4.12227e+04   -5.34775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45669e+04   -4.42384e+06    8.58988e+05   -3.56485e+06   -3.44667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10722e+02   -2.03001e+02   -2.98185e+01    4.59037e-06

           Step           Time
       45440000    90880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85182e+03    2.51344e+04    1.71883e+04    1.62698e+03   -4.22686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10650e+03    1.44637e+05    7.39835e+05   -4.12051e+04   -5.34865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43651e+04   -4.42434e+06    8.58382e+05   -3.56595e+06   -3.44649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10503e+02   -2.02828e+02    3.61943e+01    4.55963e-06

           Step           Time
       45445000    90890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00160e+03    2.51730e+04    1.70763e+04    1.59115e+03   -4.33644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09617e+03    1.44522e+05    7.35874e+05   -4.12421e+04   -5.34637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44278e+04   -4.42618e+06    8.57488e+05   -3.56870e+06   -3.44631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.03192e+02   -4.15902e+01    4.53348e-06

           Step           Time
       45450000    90900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14409e+03    2.49714e+04    1.69632e+04    1.53689e+03   -4.26636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19726e+03    1.43928e+05    7.39838e+05   -4.12378e+04   -5.34978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49523e+04   -4.42575e+06    8.58163e+05   -3.56759e+06   -3.44609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10424e+02   -2.03150e+02    3.75374e+01    4.58828e-06

           Step           Time
       45455000    90910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33003e+03    2.52338e+04    1.71207e+04    1.56639e+03   -4.36246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97108e+03    1.43898e+05    7.37289e+05   -4.12526e+04   -5.34432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48580e+04   -4.42267e+06    8.58867e+05   -3.56381e+06   -3.44590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10678e+02   -2.03296e+02    1.92717e+01    4.65777e-06

           Step           Time
       45460000    90920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13844e+03    2.48902e+04    1.72191e+04    1.55495e+03   -4.34328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82314e+03    1.44425e+05    7.40866e+05   -4.12168e+04   -5.35540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44894e+04   -4.43055e+06    8.56935e+05   -3.57362e+06   -3.44570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09980e+02   -2.02943e+02   -1.73265e+01    4.76757e-06

           Step           Time
       45465000    90930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25976e+03    2.47432e+04    1.70557e+04    1.60275e+03   -4.20458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08222e+03    1.43898e+05    7.40887e+05   -4.11601e+04   -5.34993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45358e+04   -4.42523e+06    8.58816e+05   -3.56641e+06   -3.44550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10660e+02   -2.02385e+02    2.69502e+01    4.61441e-06

           Step           Time
       45470000    90940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06066e+03    2.53207e+04    1.73150e+04    1.49516e+03   -4.36869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02775e+03    1.44271e+05    7.38557e+05   -4.12259e+04   -5.35077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46269e+04   -4.42769e+06    8.55773e+05   -3.57192e+06   -3.44524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09559e+02   -2.03033e+02   -3.38192e+01    4.55684e-06

           Step           Time
       45475000    90950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99092e+03    2.52119e+04    1.71253e+04    1.46130e+03   -4.20471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99263e+03    1.43990e+05    7.40090e+05   -4.12263e+04   -5.34672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46537e+04   -4.42264e+06    8.57870e+05   -3.56477e+06   -3.44510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10318e+02   -2.03036e+02    4.09045e+01    4.58460e-06

           Step           Time
       45480000    90960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38970e+03    2.53660e+04    1.70003e+04    1.52321e+03   -4.29855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94291e+03    1.43961e+05    7.36144e+05   -4.11937e+04   -5.34483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45418e+04   -4.42445e+06    8.57860e+05   -3.56659e+06   -3.44487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10314e+02   -2.02716e+02   -4.63782e+01    4.81454e-06

           Step           Time
       45485000    90970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08243e+03    2.49232e+04    1.70267e+04    1.60856e+03   -4.29007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05840e+03    1.43812e+05    7.37032e+05   -4.12875e+04   -5.34898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48211e+04   -4.42819e+06    8.55852e+05   -3.57234e+06   -3.44466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09588e+02   -2.03639e+02   -5.67014e+00    4.56030e-06

           Step           Time
       45490000    90980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17285e+03    2.54591e+04    1.70960e+04    1.51663e+03   -4.16756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82992e+03    1.44183e+05    7.37135e+05   -4.11802e+04   -5.34265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48134e+04   -4.42079e+06    8.58179e+05   -3.56261e+06   -3.44448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.02583e+02   -2.47667e+01    4.58734e-06

           Step           Time
       45495000    90990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24496e+03    2.48961e+04    1.67924e+04    1.56744e+03   -4.29273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85157e+03    1.44191e+05    7.41027e+05   -4.12820e+04   -5.35145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48581e+04   -4.42660e+06    8.54629e+05   -3.57197e+06   -3.44428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09145e+02   -2.03584e+02    2.24022e+01    4.72948e-06

           Step           Time
       45500000    91000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31067e+03    2.52219e+04    1.70503e+04    1.59353e+03   -4.23186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94944e+03    1.44405e+05    7.38545e+05   -4.12503e+04   -5.35202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43921e+04   -4.42903e+06    8.60694e+05   -3.56834e+06   -3.44407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11339e+02   -2.03272e+02   -2.04663e+01    4.49592e-06

           Step           Time
       45505000    91010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32961e+03    2.48308e+04    1.73111e+04    1.49028e+03   -4.28220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84747e+03    1.44063e+05    7.37310e+05   -4.12354e+04   -5.34918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47510e+04   -4.42776e+06    8.57992e+05   -3.56977e+06   -3.44385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.03126e+02   -5.42798e+01    4.73866e-06

           Step           Time
       45510000    91020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08774e+03    2.49839e+04    1.72046e+04    1.65104e+03   -4.24881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03916e+03    1.44489e+05    7.39266e+05   -4.11961e+04   -5.34818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46024e+04   -4.42430e+06    8.55333e+05   -3.56896e+06   -3.44363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09400e+02   -2.02740e+02    3.09815e+01    4.50894e-06

           Step           Time
       45515000    91030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08463e+03    2.49800e+04    1.71205e+04    1.49656e+03   -4.28111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99968e+03    1.44103e+05    7.41163e+05   -4.12332e+04   -5.34740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46803e+04   -4.42228e+06    8.55549e+05   -3.56673e+06   -3.44342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09478e+02   -2.03104e+02    3.86294e+01    4.72151e-06

           Step           Time
       45520000    91040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34993e+03    2.50408e+04    1.69349e+04    1.50482e+03   -4.20942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96485e+03    1.44612e+05    7.38119e+05   -4.11764e+04   -5.35086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46980e+04   -4.42802e+06    8.54025e+05   -3.57400e+06   -3.44317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08927e+02   -2.02546e+02   -4.02883e+01    4.54492e-06

           Step           Time
       45525000    91050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02930e+03    2.51212e+04    1.70349e+04    1.59587e+03   -4.28076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13150e+03    1.44190e+05    7.37574e+05   -4.12559e+04   -5.34641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46787e+04   -4.42459e+06    8.55217e+05   -3.56937e+06   -3.44306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09358e+02   -2.03328e+02    1.90880e+01    4.65009e-06

           Step           Time
       45530000    91060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23591e+03    2.47887e+04    1.69463e+04    1.51611e+03   -4.28897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97323e+03    1.43915e+05    7.36908e+05   -4.11974e+04   -5.34480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46669e+04   -4.42434e+06    8.55668e+05   -3.56867e+06   -3.44284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09521e+02   -2.02752e+02   -5.72151e+01    4.58235e-06

           Step           Time
       45535000    91070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94114e+03    2.54890e+04    1.69651e+04    1.65309e+03   -4.41655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10779e+03    1.44082e+05    7.38101e+05   -4.12248e+04   -5.34882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46386e+04   -4.42648e+06    8.57926e+05   -3.56856e+06   -3.44263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10338e+02   -2.03022e+02    3.39214e+01    4.53656e-06

           Step           Time
       45540000    91080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21613e+03    2.47829e+04    1.72558e+04    1.72579e+03   -4.23301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95354e+03    1.43896e+05    7.40079e+05   -4.11822e+04   -5.34786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47310e+04   -4.42364e+06    8.57862e+05   -3.56578e+06   -3.44242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.02602e+02   -1.67108e+00    4.56333e-06

           Step           Time
       45545000    91090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34891e+03    2.51956e+04    1.73490e+04    1.49668e+03   -4.30175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12863e+03    1.44198e+05    7.37372e+05   -4.12807e+04   -5.34504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46443e+04   -4.42289e+06    8.58622e+05   -3.56427e+06   -3.44219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10590e+02   -2.03572e+02    1.17224e+01    4.48806e-06

           Step           Time
       45550000    91100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00510e+03    2.53971e+04    1.71217e+04    1.60562e+03   -4.37868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99045e+03    1.44057e+05    7.39145e+05   -4.12069e+04   -5.35003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45351e+04   -4.42676e+06    8.57757e+05   -3.56900e+06   -3.44197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.02846e+02    2.79412e+01    4.50303e-06

           Step           Time
       45555000    91110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41675e+03    2.50075e+04    1.70805e+04    1.60097e+03   -4.28283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95891e+03    1.43545e+05    7.38390e+05   -4.12260e+04   -5.35053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44488e+04   -4.42859e+06    8.56318e+05   -3.57227e+06   -3.44182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09756e+02   -2.03033e+02   -3.95770e+01    4.49602e-06

           Step           Time
       45560000    91120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96482e+03    2.54627e+04    1.68463e+04    1.53438e+03   -4.30620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10307e+03    1.43576e+05    7.36007e+05   -4.12510e+04   -5.35047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45614e+04   -4.43097e+06    8.57724e+05   -3.57325e+06   -3.44157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.03279e+02   -5.15223e+01    4.48355e-06

           Step           Time
       45565000    91130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04004e+03    2.52720e+04    1.72676e+04    1.55478e+03   -4.36656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07673e+03    1.43929e+05    7.39918e+05   -4.11975e+04   -5.35145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45027e+04   -4.42745e+06    8.58448e+05   -3.56900e+06   -3.44143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10527e+02   -2.02753e+02   -1.39679e+01    4.59474e-06

           Step           Time
       45570000    91140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15490e+03    2.50063e+04    1.69759e+04    1.52556e+03   -4.32909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02321e+03    1.44164e+05    7.40446e+05   -4.12438e+04   -5.35224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46836e+04   -4.42783e+06    8.55392e+05   -3.57244e+06   -3.44123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09421e+02   -2.03209e+02    1.90888e+01    4.51934e-06

           Step           Time
       45575000    91150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14326e+03    2.52607e+04    1.69474e+04    1.48013e+03   -4.30321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93622e+03    1.44461e+05    7.40269e+05   -4.12186e+04   -5.35264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46639e+04   -4.42800e+06    8.55935e+05   -3.57206e+06   -3.44097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09618e+02   -2.02961e+02   -9.85458e-01    4.51918e-06

           Step           Time
       45580000    91160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98503e+03    2.53960e+04    1.71763e+04    1.57598e+03   -4.43648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01250e+03    1.44207e+05    7.41082e+05   -4.12537e+04   -5.35358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43775e+04   -4.42846e+06    8.55473e+05   -3.57298e+06   -3.44084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.03307e+02    4.62129e+01    4.37000e-06

           Step           Time
       45585000    91170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24400e+03    2.51112e+04    1.70363e+04    1.53345e+03   -4.24061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96968e+03    1.43742e+05    7.35839e+05   -4.12120e+04   -5.34503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46121e+04   -4.42539e+06    8.58109e+05   -3.56728e+06   -3.44067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.02895e+02   -5.70801e+01    4.57620e-06

           Step           Time
       45590000    91180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22825e+03    2.53023e+04    1.70036e+04    1.56566e+03   -4.32218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86351e+03    1.43126e+05    7.37661e+05   -4.12554e+04   -5.35110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43914e+04   -4.43053e+06    8.58608e+05   -3.57192e+06   -3.44039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10585e+02   -2.03323e+02   -5.82123e+01    4.35430e-06

           Step           Time
       45595000    91190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24250e+03    2.53316e+04    1.70726e+04    1.52842e+03   -4.25487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99627e+03    1.43664e+05    7.39206e+05   -4.11868e+04   -5.35038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45984e+04   -4.42718e+06    8.57446e+05   -3.56973e+06   -3.44014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10165e+02   -2.02648e+02   -5.36252e+00    4.49163e-06

           Step           Time
       45600000    91200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36761e+03    2.52499e+04    1.72454e+04    1.58316e+03   -4.32241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89253e+03    1.44229e+05    7.36800e+05   -4.11696e+04   -5.34512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46147e+04   -4.42363e+06    8.58008e+05   -3.56562e+06   -3.43996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10368e+02   -2.02479e+02   -4.29249e+01    4.51592e-06

           Step           Time
       45605000    91210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17258e+03    2.57814e+04    1.70978e+04    1.53320e+03   -4.29537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92573e+03    1.43858e+05    7.41512e+05   -4.12314e+04   -5.35309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46105e+04   -4.42713e+06    8.58058e+05   -3.56907e+06   -3.43972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.03087e+02    2.09759e+01    4.45744e-06

           Step           Time
       45610000    91220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38020e+03    2.51984e+04    1.70965e+04    1.51809e+03   -4.29889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88434e+03    1.44175e+05    7.35276e+05   -4.11675e+04   -5.34213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48452e+04   -4.42223e+06    8.55584e+05   -3.56664e+06   -3.43954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09491e+02   -2.02459e+02   -4.67049e+01    4.63892e-06

           Step           Time
       45615000    91230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00523e+03    2.48169e+04    1.69909e+04    1.48541e+03   -4.35183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94440e+03    1.43970e+05    7.37887e+05   -4.12374e+04   -5.35303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46994e+04   -4.43182e+06    8.56594e+05   -3.57523e+06   -3.43935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09856e+02   -2.03145e+02   -2.74122e+01    4.59053e-06

           Step           Time
       45620000    91240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27638e+03    2.54210e+04    1.70571e+04    1.47832e+03   -4.24847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82616e+03    1.43962e+05    7.37574e+05   -4.12491e+04   -5.34764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44957e+04   -4.42605e+06    8.54442e+05   -3.57161e+06   -3.43910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09078e+02   -2.03261e+02   -2.13793e+01    4.48436e-06

Writing checkpoint, step 45624200 at Tue Apr  2 16:00:14 2024


           Step           Time
       45625000    91250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00234e+03    2.50855e+04    1.69509e+04    1.50160e+03   -4.30171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01957e+03    1.44511e+05    7.41528e+05   -4.12421e+04   -5.35257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47406e+04   -4.42677e+06    8.54580e+05   -3.57219e+06   -3.43892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09128e+02   -2.03192e+02    6.02422e+01    4.46801e-06

           Step           Time
       45630000    91260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36522e+03    2.51083e+04    1.71534e+04    1.43273e+03   -4.33684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91548e+03    1.43980e+05    7.35994e+05   -4.11285e+04   -5.34359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48801e+04   -4.42323e+06    8.56211e+05   -3.56702e+06   -3.43874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09718e+02   -2.02076e+02   -5.27085e+01    4.64908e-06

           Step           Time
       45635000    91270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01983e+03    2.51928e+04    1.69088e+04    1.47528e+03   -4.32053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07777e+03    1.44614e+05    7.35562e+05   -4.12383e+04   -5.34731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45852e+04   -4.42743e+06    8.57700e+05   -3.56973e+06   -3.43858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.03155e+02   -2.73010e+01    4.64420e-06

           Step           Time
       45640000    91280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41708e+03    2.51479e+04    1.70044e+04    1.64071e+03   -4.20341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94809e+03    1.44145e+05    7.40478e+05   -4.12098e+04   -5.34824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46398e+04   -4.42324e+06    8.58439e+05   -3.56480e+06   -3.43839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10524e+02   -2.02875e+02    1.89498e+01    4.66330e-06

           Step           Time
       45645000    91290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35098e+03    2.51314e+04    1.72543e+04    1.58949e+03   -4.28903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91730e+03    1.43484e+05    7.35756e+05   -4.11269e+04   -5.34307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49082e+04   -4.42309e+06    8.55637e+05   -3.56746e+06   -3.43819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.02060e+02   -1.05599e+02    4.45146e-06

           Step           Time
       45650000    91300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24686e+03    2.53076e+04    1.69696e+04    1.51926e+03   -4.14922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02671e+03    1.44459e+05    7.37119e+05   -4.11916e+04   -5.34608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43008e+04   -4.42447e+06    8.56382e+05   -3.56809e+06   -3.43793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09779e+02   -2.02695e+02   -4.25418e+01    4.42593e-06

           Step           Time
       45655000    91310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10897e+03    2.51854e+04    1.68993e+04    1.58311e+03   -4.13612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02374e+03    1.44090e+05    7.42019e+05   -4.12404e+04   -5.35246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45035e+04   -4.42642e+06    8.57941e+05   -3.56848e+06   -3.43775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10344e+02   -2.03176e+02    3.89772e+01    4.44042e-06

           Step           Time
       45660000    91320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10815e+03    2.53072e+04    1.72280e+04    1.64086e+03   -4.09335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87164e+03    1.43893e+05    7.40090e+05   -4.11709e+04   -5.34971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46731e+04   -4.42516e+06    8.57683e+05   -3.56748e+06   -3.43762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10250e+02   -2.02492e+02   -1.83032e+01    4.40923e-06

           Step           Time
       45665000    91330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08885e+03    2.53538e+04    1.73909e+04    1.54647e+03   -4.31612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09318e+03    1.43814e+05    7.42313e+05   -4.12718e+04   -5.35280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45179e+04   -4.42627e+06    8.55935e+05   -3.57034e+06   -3.43735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09618e+02   -2.03484e+02    9.45493e+01    4.53512e-06

           Step           Time
       45670000    91340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04712e+03    2.48770e+04    1.70380e+04    1.59018e+03   -4.26997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03971e+03    1.43982e+05    7.41173e+05   -4.12346e+04   -5.35340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47485e+04   -4.42841e+06    8.55986e+05   -3.57242e+06   -3.43715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09637e+02   -2.03118e+02    1.36703e+01    4.58951e-06

           Step           Time
       45675000    91350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15028e+03    2.53980e+04    1.71674e+04    1.57851e+03   -4.12667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95721e+03    1.43779e+05    7.40022e+05   -4.12132e+04   -5.35109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47229e+04   -4.42665e+06    8.58712e+05   -3.56794e+06   -3.43690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10622e+02   -2.02908e+02    8.55605e+00    4.39714e-06

           Step           Time
       45680000    91360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99949e+03    2.52640e+04    1.69579e+04    1.55746e+03   -4.05473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08105e+03    1.43818e+05    7.40676e+05   -4.12286e+04   -5.35315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46178e+04   -4.42846e+06    8.56155e+05   -3.57231e+06   -3.43672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09697e+02   -2.03059e+02    3.99027e+01    4.48496e-06

           Step           Time
       45685000    91370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32796e+03    2.52420e+04    1.70822e+04    1.60735e+03   -4.28896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15656e+03    1.43827e+05    7.39417e+05   -4.12518e+04   -5.34659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45363e+04   -4.42294e+06    8.57427e+05   -3.56551e+06   -3.43654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10158e+02   -2.03287e+02    4.41197e+01    4.46609e-06

           Step           Time
       45690000    91380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97627e+03    2.50480e+04    1.69861e+04    1.54965e+03   -4.20697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99022e+03    1.43807e+05    7.36789e+05   -4.12788e+04   -5.34748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46911e+04   -4.42713e+06    8.55321e+05   -3.57181e+06   -3.43632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09396e+02   -2.03554e+02    1.27353e+01    4.49490e-06

           Step           Time
       45695000    91390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36236e+03    2.52428e+04    1.71423e+04    1.50969e+03   -4.24306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92992e+03    1.44332e+05    7.41644e+05   -4.12697e+04   -5.34890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45718e+04   -4.42268e+06    8.57218e+05   -3.56546e+06   -3.43614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10082e+02   -2.03464e+02    7.70028e+01    4.40568e-06

           Step           Time
       45700000    91400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54488e+03    2.53676e+04    1.70867e+04    1.49918e+03   -4.21145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89369e+03    1.43886e+05    7.38397e+05   -4.11683e+04   -5.34786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45920e+04   -4.42497e+06    8.58594e+05   -3.56637e+06   -3.43594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10580e+02   -2.02466e+02   -2.24334e+01    4.48408e-06

           Step           Time
       45705000    91410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96583e+03    2.55614e+04    1.69198e+04    1.64355e+03   -4.23481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96424e+03    1.44106e+05    7.37388e+05   -4.12727e+04   -5.34829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45040e+04   -4.42674e+06    8.55370e+05   -3.57137e+06   -3.43571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09413e+02   -2.03493e+02    9.46014e+00    4.58733e-06

           Step           Time
       45710000    91420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38859e+03    2.50496e+04    1.70160e+04    1.56792e+03   -4.23644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00747e+03    1.44229e+05    7.40108e+05   -4.12390e+04   -5.34966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49451e+04   -4.42483e+06    8.58146e+05   -3.56668e+06   -3.43547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10418e+02   -2.03161e+02    3.07150e+01    4.56212e-06

           Step           Time
       45715000    91430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38960e+03    2.51937e+04    1.69369e+04    1.46159e+03   -4.31544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88296e+03    1.44330e+05    7.41492e+05   -4.11867e+04   -5.35157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47129e+04   -4.42567e+06    8.54535e+05   -3.57113e+06   -3.43527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09111e+02   -2.02647e+02    2.13893e+01    4.43159e-06

           Step           Time
       45720000    91440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90919e+03    2.50984e+04    1.71803e+04    1.59719e+03   -4.28792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98064e+03    1.44319e+05    7.41153e+05   -4.12074e+04   -5.35172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46392e+04   -4.42634e+06    8.56853e+05   -3.56948e+06   -3.43505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.02851e+02    2.18726e+01    4.53309e-06

           Step           Time
       45725000    91450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01197e+03    2.49425e+04    1.71680e+04    1.58707e+03   -4.39547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97168e+03    1.44190e+05    7.42186e+05   -4.11852e+04   -5.34844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44591e+04   -4.42250e+06    8.59040e+05   -3.56346e+06   -3.43492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10741e+02   -2.02632e+02    5.84627e+01    4.51233e-06

           Step           Time
       45730000    91460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33676e+03    2.52284e+04    1.73766e+04    1.50095e+03   -4.32915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82853e+03    1.43797e+05    7.37605e+05   -4.11915e+04   -5.34790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47547e+04   -4.42600e+06    8.60987e+05   -3.56501e+06   -3.43466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11445e+02   -2.02694e+02   -9.24325e+01    4.46240e-06

           Step           Time
       45735000    91470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07958e+03    2.51034e+04    1.74527e+04    1.53321e+03   -4.35321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02017e+03    1.44566e+05    7.39527e+05   -4.11581e+04   -5.34600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46213e+04   -4.42161e+06    8.57694e+05   -3.56391e+06   -3.43443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.02366e+02    7.39557e+00    4.47765e-06

           Step           Time
       45740000    91480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32259e+03    2.52461e+04    1.72736e+04    1.60471e+03   -4.39239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93897e+03    1.43995e+05    7.36785e+05   -4.11952e+04   -5.34272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46929e+04   -4.42145e+06    8.56458e+05   -3.56499e+06   -3.43422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09807e+02   -2.02731e+02   -5.58937e+01    4.55830e-06

           Step           Time
       45745000    91490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20907e+03    2.54750e+04    1.70574e+04    1.46675e+03   -4.14213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00114e+03    1.43673e+05    7.44262e+05   -4.12827e+04   -5.35374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46414e+04   -4.42538e+06    8.59427e+05   -3.56595e+06   -3.43402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10881e+02   -2.03592e+02    1.00416e+02    4.51464e-06

           Step           Time
       45750000    91500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09701e+03    2.51213e+04    1.68840e+04    1.51919e+03   -4.08834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.75900e+03    1.44325e+05    7.38417e+05   -4.12162e+04   -5.35062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46351e+04   -4.42817e+06    8.56038e+05   -3.57213e+06   -3.43384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.02937e+02   -6.89701e+01    4.62971e-06

           Step           Time
       45755000    91510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22596e+03    2.53239e+04    1.70605e+04    1.58329e+03   -4.18491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01725e+03    1.43486e+05    7.39644e+05   -4.12151e+04   -5.34872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47829e+04   -4.42499e+06    8.58686e+05   -3.56631e+06   -3.43372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10613e+02   -2.02926e+02    1.92348e+01    4.59716e-06

           Step           Time
       45760000    91520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33554e+03    2.49773e+04    1.71623e+04    1.55854e+03   -4.21390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88672e+03    1.44511e+05    7.37309e+05   -4.11789e+04   -5.34328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45658e+04   -4.42137e+06    8.57836e+05   -3.56353e+06   -3.43347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10306e+02   -2.02570e+02   -3.20653e+01    4.65099e-06

           Step           Time
       45765000    91530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17599e+03    2.52220e+04    1.70927e+04    1.56396e+03   -4.17759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96737e+03    1.44064e+05    7.39205e+05   -4.12982e+04   -5.34884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44783e+04   -4.42555e+06    8.56673e+05   -3.56888e+06   -3.43323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.03745e+02    1.71177e+01    4.49170e-06

           Step           Time
       45770000    91540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95754e+03    2.52270e+04    1.70459e+04    1.61026e+03   -4.14815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03027e+03    1.44135e+05    7.40888e+05   -4.11966e+04   -5.35193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44495e+04   -4.42693e+06    8.54558e+05   -3.57238e+06   -3.43303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09120e+02   -2.02745e+02    1.34900e+01    4.67438e-06

           Step           Time
       45775000    91550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35341e+03    2.52056e+04    1.71799e+04    1.53478e+03   -4.11453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97393e+03    1.43879e+05    7.35010e+05   -4.11779e+04   -5.34436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47120e+04   -4.42480e+06    8.58517e+05   -3.56629e+06   -3.43281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10552e+02   -2.02561e+02   -8.11838e+01    4.57941e-06

           Step           Time
       45780000    91560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03787e+03    2.51933e+04    1.71150e+04    1.68782e+03   -4.36983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94744e+03    1.43940e+05    7.38377e+05   -4.12411e+04   -5.34255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45718e+04   -4.42029e+06    8.55430e+05   -3.56486e+06   -3.43263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09435e+02   -2.03182e+02    5.59809e+01    4.53167e-06

           Step           Time
       45785000    91570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22518e+03    2.50268e+04    1.71403e+04    1.55458e+03   -4.14934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93176e+03    1.43870e+05    7.37637e+05   -4.12764e+04   -5.34849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44433e+04   -4.42709e+06    8.56306e+05   -3.57078e+06   -3.43237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09752e+02   -2.03530e+02    8.12251e+00    4.51202e-06

           Step           Time
       45790000    91580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20723e+03    2.48442e+04    1.70629e+04    1.51524e+03   -4.34295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99383e+03    1.44234e+05    7.42795e+05   -4.12113e+04   -5.35356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47221e+04   -4.42674e+06    8.57384e+05   -3.56935e+06   -3.43225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.02889e+02    5.83834e+01    4.39878e-06

           Step           Time
       45795000    91590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43601e+03    2.53995e+04    1.69442e+04    1.55599e+03   -4.25436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.67946e+03    1.43596e+05    7.35930e+05   -4.11856e+04   -5.34530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50301e+04   -4.42516e+06    8.57711e+05   -3.56745e+06   -3.43196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10260e+02   -2.02636e+02   -5.76420e+01    4.36321e-06

           Step           Time
       45800000    91600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24046e+03    2.50788e+04    1.69392e+04    1.46861e+03   -4.31246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01761e+03    1.44497e+05    7.38702e+05   -4.12122e+04   -5.35020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42609e+04   -4.42752e+06    8.56226e+05   -3.57129e+06   -3.43183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09723e+02   -2.02898e+02   -3.04349e+01    4.54141e-06

           Step           Time
       45805000    91610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35079e+03    2.54352e+04    1.72409e+04    1.52839e+03   -4.21629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90924e+03    1.43859e+05    7.36092e+05   -4.12198e+04   -5.34512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47381e+04   -4.42440e+06    8.56481e+05   -3.56792e+06   -3.43159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09815e+02   -2.02973e+02   -6.87858e+01    4.45858e-06

           Step           Time
       45810000    91620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.61410e+03    2.52193e+04    1.71813e+04    1.44401e+03   -4.33973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99976e+03    1.43724e+05    7.41773e+05   -4.12985e+04   -5.34947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43622e+04   -4.42379e+06    8.56666e+05   -3.56712e+06   -3.43137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09882e+02   -2.03747e+02    3.27024e+01    4.58692e-06

           Step           Time
       45815000    91630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18596e+03    2.55783e+04    1.72995e+04    1.53787e+03   -4.46545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92089e+03    1.43597e+05    7.38448e+05   -4.12905e+04   -5.34956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47942e+04   -4.42696e+06    8.56007e+05   -3.57095e+06   -3.43117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09644e+02   -2.03668e+02   -1.55941e+01    4.42504e-06

           Step           Time
       45820000    91640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00768e+03    2.50748e+04    1.72958e+04    1.54351e+03   -4.29914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00908e+03    1.44503e+05    7.34950e+05   -4.12358e+04   -5.34379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46747e+04   -4.42427e+06    8.55404e+05   -3.56887e+06   -3.43103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09426e+02   -2.03130e+02   -4.03249e+01    4.58419e-06

           Step           Time
       45825000    91650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96256e+03    2.52148e+04    1.70084e+04    1.66195e+03   -4.27816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02573e+03    1.43693e+05    7.37651e+05   -4.12778e+04   -5.34992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46339e+04   -4.42862e+06    8.56803e+05   -3.57182e+06   -3.43082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09932e+02   -2.03544e+02   -2.77811e+01    4.52507e-06

           Step           Time
       45830000    91660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12246e+03    2.53908e+04    1.70574e+04    1.60989e+03   -4.35797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00187e+03    1.44143e+05    7.38424e+05   -4.12086e+04   -5.34465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49227e+04   -4.42155e+06    8.57395e+05   -3.56415e+06   -3.43064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10146e+02   -2.02863e+02    1.42223e+01    4.63986e-06

           Step           Time
       45835000    91670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96295e+03    2.53051e+04    1.69182e+04    1.59249e+03   -4.26278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94952e+03    1.44577e+05    7.35136e+05   -4.12442e+04   -5.34594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47071e+04   -4.42630e+06    8.56327e+05   -3.56997e+06   -3.43041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09760e+02   -2.03213e+02   -5.39554e+01    4.51648e-06

           Step           Time
       45840000    91680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36178e+03    2.55894e+04    1.70574e+04    1.53811e+03   -4.27292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93100e+03    1.43943e+05    7.36922e+05   -4.11880e+04   -5.34307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49429e+04   -4.42125e+06    8.57432e+05   -3.56382e+06   -3.43020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.02660e+02    5.00848e+00    4.56745e-06

           Step           Time
       45845000    91690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01324e+03    2.49752e+04    1.68672e+04    1.54927e+03   -4.29372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90573e+03    1.44108e+05    7.41170e+05   -4.12413e+04   -5.35194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45604e+04   -4.42733e+06    8.58449e+05   -3.56888e+06   -3.42999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10527e+02   -2.03184e+02    3.77132e+01    4.42857e-06

Writing checkpoint, step 45845500 at Tue Apr  2 16:15:13 2024


           Step           Time
       45850000    91700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12415e+03    2.52556e+04    1.71438e+04    1.68093e+03   -4.27999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90362e+03    1.44140e+05    7.37952e+05   -4.11571e+04   -5.34753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46934e+04   -4.42508e+06    8.55823e+05   -3.56925e+06   -3.42984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09577e+02   -2.02356e+02   -4.45171e+01    4.59925e-06

           Step           Time
       45855000    91710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20734e+03    2.59843e+04    1.70457e+04    1.50451e+03   -4.21443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90257e+03    1.43822e+05    7.38499e+05   -4.12156e+04   -5.34732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48753e+04   -4.42391e+06    8.60877e+05   -3.56303e+06   -3.42967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11406e+02   -2.02932e+02   -8.26279e-01    4.58863e-06

           Step           Time
       45860000    91720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23544e+03    2.53842e+04    1.70726e+04    1.55994e+03   -4.23285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80602e+03    1.43871e+05    7.39538e+05   -4.13178e+04   -5.35386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43968e+04   -4.43055e+06    8.57588e+05   -3.57296e+06   -3.42944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10216e+02   -2.03938e+02    6.81927e+00    4.43531e-06

           Step           Time
       45865000    91730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15616e+03    2.50890e+04    1.70732e+04    1.61300e+03   -4.25423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04826e+03    1.44190e+05    7.37447e+05   -4.12514e+04   -5.34444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47899e+04   -4.42253e+06    8.60103e+05   -3.56243e+06   -3.42924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11126e+02   -2.03284e+02    2.35243e+01    4.51735e-06

           Step           Time
       45870000    91740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26282e+03    2.48870e+04    1.71598e+04    1.58757e+03   -4.33130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04882e+03    1.43930e+05    7.39848e+05   -4.12593e+04   -5.34921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44408e+04   -4.42564e+06    8.56517e+05   -3.56912e+06   -3.42903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09828e+02   -2.03361e+02    3.92651e+01    4.42679e-06

           Step           Time
       45875000    91750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20524e+03    2.51557e+04    1.71020e+04    1.55623e+03   -4.30087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99062e+03    1.43927e+05    7.39408e+05   -4.11724e+04   -5.35078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45863e+04   -4.42733e+06    8.60948e+05   -3.56638e+06   -3.42886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11431e+02   -2.02506e+02    1.82932e+00    4.48575e-06

           Step           Time
       45880000    91760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10781e+03    2.53584e+04    1.68984e+04    1.68647e+03   -4.30585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93229e+03    1.44112e+05    7.39171e+05   -4.12077e+04   -5.35105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45769e+04   -4.42772e+06    8.56605e+05   -3.57111e+06   -3.42866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09860e+02   -2.02853e+02   -1.22943e+01    4.64804e-06

           Step           Time
       45885000    91770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37428e+03    2.51359e+04    1.70905e+04    1.45790e+03   -4.21460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96121e+03    1.43975e+05    7.37427e+05   -4.12449e+04   -5.34556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45626e+04   -4.42403e+06    8.56775e+05   -3.56726e+06   -3.42842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09922e+02   -2.03220e+02   -1.95412e+01    4.60418e-06

           Step           Time
       45890000    91780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20314e+03    2.53387e+04    1.72093e+04    1.58930e+03   -4.27420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93409e+03    1.44085e+05    7.38414e+05   -4.12146e+04   -5.34683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46815e+04   -4.42387e+06    8.56053e+05   -3.56781e+06   -3.42821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09661e+02   -2.02922e+02   -6.26114e-01    4.47690e-06

           Step           Time
       45895000    91790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32734e+03    2.54261e+04    1.70863e+04    1.61889e+03   -4.24220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81808e+03    1.43726e+05    7.34890e+05   -4.12237e+04   -5.34361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47250e+04   -4.42446e+06    8.58070e+05   -3.56639e+06   -3.42801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10390e+02   -2.03011e+02   -6.90596e+01    4.52050e-06

           Step           Time
       45900000    91800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06102e+03    2.52537e+04    1.71196e+04    1.61819e+03   -4.35192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11183e+03    1.44250e+05    7.41156e+05   -4.12076e+04   -5.35047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46888e+04   -4.42477e+06    8.56675e+05   -3.56810e+06   -3.42778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.02853e+02    6.73447e+01    4.45650e-06

           Step           Time
       45905000    91810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09408e+03    2.50736e+04    1.70851e+04    1.54486e+03   -4.39515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84479e+03    1.44015e+05    7.39062e+05   -4.11749e+04   -5.35107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47551e+04   -4.42817e+06    8.55777e+05   -3.57239e+06   -3.42754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.02531e+02   -5.05654e+01    4.48394e-06

           Step           Time
       45910000    91820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30457e+03    2.51081e+04    1.71929e+04    1.58564e+03   -4.29770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92468e+03    1.44015e+05    7.40210e+05   -4.12159e+04   -5.35195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47155e+04   -4.42741e+06    8.53498e+05   -3.57391e+06   -3.42730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08736e+02   -2.02934e+02   -6.35269e+00    4.49508e-06

           Step           Time
       45915000    91830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91952e+03    2.53292e+04    1.71871e+04    1.48556e+03   -4.40460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08103e+03    1.43881e+05    7.39628e+05   -4.12222e+04   -5.35102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46978e+04   -4.42743e+06    8.55390e+05   -3.57204e+06   -3.42711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09421e+02   -2.02996e+02    9.94894e+00    4.42309e-06

           Step           Time
       45920000    91840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78796e+03    2.53866e+04    1.70767e+04    1.58046e+03   -4.33857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99895e+03    1.44330e+05    7.39955e+05   -4.12805e+04   -5.34907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44252e+04   -4.42515e+06    8.56574e+05   -3.56857e+06   -3.42691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.03570e+02    3.34289e+01    4.56393e-06

           Step           Time
       45925000    91850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16960e+03    2.51905e+04    1.70493e+04    1.54350e+03   -4.31248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90315e+03    1.44138e+05    7.36911e+05   -4.11973e+04   -5.34700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43946e+04   -4.42621e+06    8.55416e+05   -3.57080e+06   -3.42681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.02751e+02   -2.91931e+01    4.54632e-06

           Step           Time
       45930000    91860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30363e+03    2.48426e+04    1.74241e+04    1.62091e+03   -4.25910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00169e+03    1.43926e+05    7.43062e+05   -4.12709e+04   -5.35337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45113e+04   -4.42621e+06    8.57451e+05   -3.56876e+06   -3.42659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.03475e+02    5.15456e+01    4.53905e-06

           Step           Time
       45935000    91870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44263e+03    2.49442e+04    1.70894e+04    1.52860e+03   -4.29306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87964e+03    1.44057e+05    7.37322e+05   -4.12767e+04   -5.34995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44047e+04   -4.42885e+06    8.58044e+05   -3.57080e+06   -3.42637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10381e+02   -2.03533e+02   -5.20734e+01    4.53373e-06

           Step           Time
       45940000    91880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31206e+03    2.52251e+04    1.72259e+04    1.57672e+03   -4.33920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97220e+03    1.44092e+05    7.40426e+05   -4.12746e+04   -5.35021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47699e+04   -4.42523e+06    8.57263e+05   -3.56796e+06   -3.42612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.03512e+02    2.15211e+01    4.56092e-06

           Step           Time
       45945000    91890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18984e+03    2.53794e+04    1.70065e+04    1.59594e+03   -4.18002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96656e+03    1.43787e+05    7.38414e+05   -4.11478e+04   -5.34377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47829e+04   -4.42098e+06    8.59867e+05   -3.56111e+06   -3.42600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11040e+02   -2.02265e+02    3.23784e+00    4.61807e-06

           Step           Time
       45950000    91900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16608e+03    2.53334e+04    1.70515e+04    1.50780e+03   -4.25075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94868e+03    1.44021e+05    7.39432e+05   -4.12094e+04   -5.35229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47591e+04   -4.42853e+06    8.59402e+05   -3.56913e+06   -3.42574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10872e+02   -2.02871e+02    4.36340e+00    4.39974e-06

           Step           Time
       45955000    91910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01122e+03    2.50593e+04    1.72935e+04    1.58053e+03   -4.31790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.79988e+03    1.44037e+05    7.39262e+05   -4.12348e+04   -5.34793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45566e+04   -4.42489e+06    8.54436e+05   -3.57045e+06   -3.42556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09076e+02   -2.03120e+02   -5.85098e+00    4.61197e-06

           Step           Time
       45960000    91920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41691e+03    2.56164e+04    1.72674e+04    1.60133e+03   -4.44881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89273e+03    1.43111e+05    7.43295e+05   -4.13192e+04   -5.35563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45096e+04   -4.42869e+06    8.59865e+05   -3.56883e+06   -3.42533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11039e+02   -2.03952e+02    9.00507e+01    4.49574e-06

           Step           Time
       45965000    91930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20394e+03    2.53515e+04    1.71047e+04    1.45631e+03   -4.20631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94081e+03    1.44335e+05    7.38294e+05   -4.12187e+04   -5.34479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49016e+04   -4.42163e+06    8.56474e+05   -3.56516e+06   -3.42511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09813e+02   -2.02962e+02    3.20918e+00    4.56115e-06

           Step           Time
       45970000    91940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07476e+03    2.56856e+04    1.71813e+04    1.54428e+03   -4.24494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95498e+03    1.44400e+05    7.38203e+05   -4.12235e+04   -5.34844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43718e+04   -4.42549e+06    8.57514e+05   -3.56798e+06   -3.42491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10189e+02   -2.03009e+02    6.24237e-01    4.60654e-06

           Step           Time
       45975000    91950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14083e+03    2.49572e+04    1.73700e+04    1.64913e+03   -4.28336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96812e+03    1.44228e+05    7.35447e+05   -4.12205e+04   -5.34640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46745e+04   -4.42647e+06    8.55028e+05   -3.57144e+06   -3.42469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09290e+02   -2.02980e+02   -4.86776e+01    4.72955e-06

           Step           Time
       45980000    91960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.72809e+03    2.53242e+04    1.72163e+04    1.52377e+03   -4.24947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99964e+03    1.44187e+05    7.39252e+05   -4.12855e+04   -5.35168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46445e+04   -4.42834e+06    8.57401e+05   -3.57094e+06   -3.42450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10148e+02   -2.03619e+02    1.06576e+01    4.60895e-06

           Step           Time
       45985000    91970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22532e+03    2.48342e+04    1.74211e+04    1.58374e+03   -4.28966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93726e+03    1.44118e+05    7.34866e+05   -4.11690e+04   -5.33872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49973e+04   -4.41920e+06    8.56922e+05   -3.56228e+06   -3.42427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09975e+02   -2.02473e+02   -2.58756e+01    4.56299e-06

           Step           Time
       45990000    91980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22054e+03    2.48478e+04    1.71252e+04    1.67281e+03   -4.38930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03528e+03    1.44507e+05    7.40173e+05   -4.12155e+04   -5.34825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47236e+04   -4.42355e+06    8.55283e+05   -3.56826e+06   -3.42408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.02930e+02    3.29129e+01    4.55985e-06

           Step           Time
       45995000    91990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99277e+03    2.47514e+04    1.70344e+04    1.56541e+03   -4.30217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07603e+03    1.44488e+05    7.37658e+05   -4.12441e+04   -5.34586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44903e+04   -4.42435e+06    8.55576e+05   -3.56877e+06   -3.42388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09488e+02   -2.03212e+02    3.76713e+01    4.61656e-06

           Step           Time
       46000000    92000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37212e+03    2.53821e+04    1.70273e+04    1.50664e+03   -4.36315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05397e+03    1.44104e+05    7.36111e+05   -4.11878e+04   -5.34461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44528e+04   -4.42415e+06    8.58946e+05   -3.56520e+06   -3.42370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10707e+02   -2.02658e+02   -3.07394e+01    4.34632e-06

           Step           Time
       46005000    92010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47047e+03    2.52022e+04    1.71901e+04    1.56502e+03   -4.34061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07093e+03    1.43737e+05    7.35264e+05   -4.11985e+04   -5.33603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46775e+04   -4.41639e+06    8.54705e+05   -3.56168e+06   -3.42348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09173e+02   -2.02763e+02   -1.41431e+01    4.59831e-06

           Step           Time
       46010000    92020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26140e+03    2.50216e+04    1.71648e+04    1.59054e+03   -4.42132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12601e+03    1.44085e+05    7.40541e+05   -4.12672e+04   -5.35473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46501e+04   -4.42998e+06    8.58634e+05   -3.57135e+06   -3.42329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10594e+02   -2.03440e+02    1.28928e+01    4.52955e-06

           Step           Time
       46015000    92030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35750e+03    2.48509e+04    1.70572e+04    1.49972e+03   -4.28750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87019e+03    1.43659e+05    7.44006e+05   -4.13265e+04   -5.36023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45445e+04   -4.43300e+06    8.55434e+05   -3.57756e+06   -3.42311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09437e+02   -2.04023e+02    5.99601e+01    4.51636e-06

           Step           Time
       46020000    92040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35760e+03    2.55359e+04    1.72393e+04    1.57197e+03   -4.21518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96197e+03    1.43411e+05    7.38476e+05   -4.12452e+04   -5.34875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47661e+04   -4.42589e+06    8.58013e+05   -3.56788e+06   -3.42283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10370e+02   -2.03223e+02   -1.70025e+01    4.66728e-06

           Step           Time
       46025000    92050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18255e+03    2.53418e+04    1.70768e+04    1.54990e+03   -4.25675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95703e+03    1.43775e+05    7.40240e+05   -4.12133e+04   -5.35129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45533e+04   -4.42708e+06    8.55994e+05   -3.57109e+06   -3.42273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09639e+02   -2.02908e+02   -1.18568e+01    4.51463e-06

           Step           Time
       46030000    92060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96181e+03    2.50814e+04    1.72065e+04    1.46170e+03   -4.21667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07891e+03    1.43776e+05    7.40698e+05   -4.12228e+04   -5.35181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46200e+04   -4.42736e+06    8.57960e+05   -3.56940e+06   -3.42254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.03002e+02    5.69357e+01    4.55966e-06

           Step           Time
       46035000    92070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34512e+03    2.45288e+04    1.72119e+04    1.62306e+03   -4.46302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05462e+03    1.43796e+05    7.41936e+05   -4.13148e+04   -5.35397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43241e+04   -4.42893e+06    8.58086e+05   -3.57084e+06   -3.42232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10396e+02   -2.03908e+02    5.33595e+01    4.45141e-06

           Step           Time
       46040000    92080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25674e+03    2.53025e+04    1.71800e+04    1.58575e+03   -4.29183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88391e+03    1.43776e+05    7.36870e+05   -4.12535e+04   -5.34803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48211e+04   -4.42690e+06    8.57434e+05   -3.56946e+06   -3.42207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10160e+02   -2.03304e+02   -3.19857e+01    4.47438e-06

           Step           Time
       46045000    92090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31724e+03    2.51155e+04    1.70969e+04    1.55472e+03   -4.42384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91551e+03    1.43876e+05    7.41334e+05   -4.12835e+04   -5.35363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45567e+04   -4.42857e+06    8.57213e+05   -3.57135e+06   -3.42191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10080e+02   -2.03599e+02    3.83499e+01    4.40472e-06

           Step           Time
       46050000    92100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42457e+03    2.54275e+04    1.70473e+04    1.54485e+03   -4.34889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93056e+03    1.43511e+05    7.40909e+05   -4.12197e+04   -5.34711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49258e+04   -4.42195e+06    8.57450e+05   -3.56450e+06   -3.42172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.02972e+02    2.02485e+01    4.48917e-06

Writing checkpoint, step 46054100 at Tue Apr  2 16:30:13 2024


           Step           Time
       46055000    92110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01142e+03    2.51177e+04    1.71287e+04    1.58922e+03   -4.37659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01868e+03    1.43848e+05    7.37062e+05   -4.12749e+04   -5.34990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47153e+04   -4.42906e+06    8.58421e+05   -3.57064e+06   -3.42158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10517e+02   -2.03515e+02   -3.88714e+01    4.54455e-06

           Step           Time
       46060000    92120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37836e+03    2.54674e+04    1.70380e+04    1.61742e+03   -4.33985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99621e+03    1.43263e+05    7.38978e+05   -4.13030e+04   -5.35039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47718e+04   -4.42752e+06    8.58413e+05   -3.56911e+06   -3.42132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10514e+02   -2.03791e+02   -2.94623e+00    4.43876e-06

           Step           Time
       46065000    92130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21938e+03    2.51843e+04    1.72342e+04    1.60792e+03   -4.35716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89687e+03    1.44193e+05    7.38861e+05   -4.11995e+04   -5.34908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45115e+04   -4.42593e+06    8.56890e+05   -3.56904e+06   -3.42109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09963e+02   -2.02773e+02   -3.01349e+01    4.34271e-06

           Step           Time
       46070000    92140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94471e+03    2.53855e+04    1.72491e+04    1.60263e+03   -4.44037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12196e+03    1.44304e+05    7.38535e+05   -4.12242e+04   -5.34769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47154e+04   -4.42449e+06    8.56654e+05   -3.56784e+06   -3.42087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.03016e+02    6.04166e+01    4.30873e-06

           Step           Time
       46075000    92150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14637e+03    2.53113e+04    1.71201e+04    1.60551e+03   -4.40256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13261e+03    1.43782e+05    7.39301e+05   -4.12371e+04   -5.34819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46240e+04   -4.42480e+06    8.58503e+05   -3.56630e+06   -3.42077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10547e+02   -2.03143e+02    1.20502e+01    4.52045e-06

           Step           Time
       46080000    92160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04297e+03    2.52269e+04    1.70324e+04    1.56958e+03   -4.41839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97906e+03    1.44206e+05    7.39256e+05   -4.11916e+04   -5.34963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44167e+04   -4.42651e+06    8.58112e+05   -3.56840e+06   -3.42052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10406e+02   -2.02695e+02   -1.50368e+01    4.48205e-06

           Step           Time
       46085000    92170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22673e+03    2.53546e+04    1.69963e+04    1.59485e+03   -4.26724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91419e+03    1.43661e+05    7.39325e+05   -4.11690e+04   -5.34634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47856e+04   -4.42292e+06    8.57454e+05   -3.56547e+06   -3.42033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10168e+02   -2.02473e+02    1.23683e+01    4.47984e-06

           Step           Time
       46090000    92180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21158e+03    2.49336e+04    1.71511e+04    1.55931e+03   -4.30862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00730e+03    1.44326e+05    7.36431e+05   -4.12157e+04   -5.34470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45607e+04   -4.42404e+06    8.55742e+05   -3.56830e+06   -3.42012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09548e+02   -2.02932e+02   -2.29991e+01    4.50965e-06

           Step           Time
       46095000    92190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38557e+03    2.44769e+04    1.72548e+04    1.60115e+03   -4.30242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03897e+03    1.43665e+05    7.38788e+05   -4.12269e+04   -5.35151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46056e+04   -4.42922e+06    8.55043e+05   -3.57418e+06   -3.41995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09295e+02   -2.03042e+02   -5.61008e+01    4.47131e-06

           Step           Time
       46100000    92200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12015e+03    2.49372e+04    1.71533e+04    1.58495e+03   -4.34337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86034e+03    1.44006e+05    7.39972e+05   -4.12379e+04   -5.35067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48161e+04   -4.42680e+06    8.57465e+05   -3.56934e+06   -3.41975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10171e+02   -2.03151e+02    9.82011e+00    4.41309e-06

           Step           Time
       46105000    92210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14041e+03    2.53142e+04    1.70629e+04    1.52335e+03   -4.23288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91550e+03    1.43871e+05    7.42928e+05   -4.12461e+04   -5.35311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47799e+04   -4.42605e+06    8.58627e+05   -3.56743e+06   -3.41952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.03231e+02    3.67657e+01    4.50748e-06

           Step           Time
       46110000    92220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18074e+03    2.50146e+04    1.69827e+04    1.49304e+03   -4.38177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11359e+03    1.43874e+05    7.37975e+05   -4.11827e+04   -5.34975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45547e+04   -4.42813e+06    8.55990e+05   -3.57214e+06   -3.41933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09638e+02   -2.02608e+02   -3.03832e+01    4.33673e-06

           Step           Time
       46115000    92230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21748e+03    2.51349e+04    1.70596e+04    1.62422e+03   -4.40059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99161e+03    1.44448e+05    7.39167e+05   -4.11841e+04   -5.34859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45817e+04   -4.42495e+06    8.55701e+05   -3.56925e+06   -3.41913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.02621e+02   -5.37556e+00    4.57949e-06

           Step           Time
       46120000    92240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09336e+03    2.49862e+04    1.71458e+04    1.47693e+03   -4.31800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99409e+03    1.44585e+05    7.36985e+05   -4.11402e+04   -5.34688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47077e+04   -4.42536e+06    8.57793e+05   -3.56757e+06   -3.41890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.02191e+02   -4.04959e+01    4.51769e-06

           Step           Time
       46125000    92250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26269e+03    2.54749e+04    1.70733e+04    1.58429e+03   -4.32746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87323e+03    1.43854e+05    7.36948e+05   -4.12449e+04   -5.34684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44246e+04   -4.42592e+06    8.56945e+05   -3.56898e+06   -3.41869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.03219e+02   -5.36651e+01    4.47986e-06

           Step           Time
       46130000    92260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09441e+03    2.55643e+04    1.73809e+04    1.58974e+03   -4.42084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84072e+03    1.44074e+05    7.38876e+05   -4.11784e+04   -5.34911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46245e+04   -4.42567e+06    8.55638e+05   -3.57003e+06   -3.41846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09510e+02   -2.02566e+02   -3.66459e+01    4.53266e-06

           Step           Time
       46135000    92270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25568e+03    2.53019e+04    1.71517e+04    1.42553e+03   -4.35991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95742e+03    1.44198e+05    7.38745e+05   -4.12652e+04   -5.34851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44088e+04   -4.42570e+06    8.53647e+05   -3.57205e+06   -3.41827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08790e+02   -2.03419e+02   -1.57684e+00    4.37703e-06

           Step           Time
       46140000    92280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25706e+03    2.50882e+04    1.72199e+04    1.60920e+03   -4.26868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94796e+03    1.43982e+05    7.36443e+05   -4.12070e+04   -5.34443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48924e+04   -4.42346e+06    8.57222e+05   -3.56624e+06   -3.41812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10084e+02   -2.02847e+02   -2.19541e+01    4.38372e-06

           Step           Time
       46145000    92290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92162e+03    2.49698e+04    1.69385e+04    1.49607e+03   -4.25307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04455e+03    1.44511e+05    7.36042e+05   -4.12318e+04   -5.34720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43889e+04   -4.42737e+06    8.58756e+05   -3.56862e+06   -3.41791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10638e+02   -2.03091e+02   -3.11603e+01    4.56247e-06

           Step           Time
       46150000    92300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97667e+03    2.55808e+04    1.70899e+04    1.59027e+03   -4.35370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04386e+03    1.43868e+05    7.39194e+05   -4.11529e+04   -5.34754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49405e+04   -4.42376e+06    8.57310e+05   -3.56645e+06   -3.41768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.02315e+02    6.47749e+00    4.53338e-06

           Step           Time
       46155000    92310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50752e+03    2.51083e+04    1.70655e+04    1.67123e+03   -4.31294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.79686e+03    1.43924e+05    7.36099e+05   -4.11811e+04   -5.34196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46395e+04   -4.42164e+06    8.55902e+05   -3.56574e+06   -3.41752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09606e+02   -2.02592e+02   -6.78866e+01    4.42884e-06

           Step           Time
       46160000    92320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06155e+03    2.52311e+04    1.71503e+04    1.61060e+03   -4.26197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95622e+03    1.44566e+05    7.41644e+05   -4.12084e+04   -5.35237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47016e+04   -4.42592e+06    8.57323e+05   -3.56859e+06   -3.41729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10120e+02   -2.02861e+02    5.21247e+01    4.52034e-06

           Step           Time
       46165000    92330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00284e+03    2.51040e+04    1.70749e+04    1.62299e+03   -4.28194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04009e+03    1.44111e+05    7.35811e+05   -4.12219e+04   -5.34444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45599e+04   -4.42462e+06    8.53736e+05   -3.57088e+06   -3.41702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08822e+02   -2.02993e+02   -5.94259e+01    4.42770e-06

           Step           Time
       46170000    92340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74265e+03    2.48683e+04    1.71749e+04    1.53246e+03   -4.31569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10185e+03    1.44274e+05    7.39252e+05   -4.12354e+04   -5.34874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43759e+04   -4.42597e+06    8.54774e+05   -3.57120e+06   -3.41695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09198e+02   -2.03126e+02    3.61486e+01    4.57186e-06

           Step           Time
       46175000    92350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.68067e+03    2.49448e+04    1.70900e+04    1.40818e+03   -4.23114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07718e+03    1.44269e+05    7.41080e+05   -4.12608e+04   -5.35408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46043e+04   -4.42942e+06    8.55477e+05   -3.57394e+06   -3.41667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09452e+02   -2.03376e+02    6.18008e+01    4.36435e-06

           Step           Time
       46180000    92360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92601e+03    2.50067e+04    1.71193e+04    1.55265e+03   -4.30209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95194e+03    1.44206e+05    7.37315e+05   -4.11978e+04   -5.34604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45573e+04   -4.42491e+06    8.53040e+05   -3.57187e+06   -3.41649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08571e+02   -2.02756e+02   -6.88254e+01    4.57248e-06

           Step           Time
       46185000    92370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20782e+03    2.53893e+04    1.73075e+04    1.51889e+03   -4.30337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87195e+03    1.43712e+05    7.37976e+05   -4.12609e+04   -5.34731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48714e+04   -4.42502e+06    8.57404e+05   -3.56762e+06   -3.41628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10149e+02   -2.03377e+02   -2.09459e+01    4.54651e-06

           Step           Time
       46190000    92380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05183e+03    2.52465e+04    1.72033e+04    1.56616e+03   -4.31403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89680e+03    1.43738e+05    7.33764e+05   -4.12230e+04   -5.34516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42829e+04   -4.42795e+06    8.59045e+05   -3.56890e+06   -3.41615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10743e+02   -2.03005e+02   -8.54738e+01    4.34792e-06

           Step           Time
       46195000    92390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.69463e+03    2.51220e+04    1.71982e+04    1.60346e+03   -4.30428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97590e+03    1.43863e+05    7.42925e+05   -4.12612e+04   -5.35590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47400e+04   -4.42934e+06    8.55722e+05   -3.57362e+06   -3.41594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09541e+02   -2.03380e+02    3.44406e+01    4.47597e-06

           Step           Time
       46200000    92400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16224e+03    2.51989e+04    1.70352e+04    1.53883e+03   -4.32688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01397e+03    1.43843e+05    7.36821e+05   -4.12264e+04   -5.34730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46767e+04   -4.42656e+06    8.58788e+05   -3.56778e+06   -3.41568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10650e+02   -2.03037e+02   -8.50635e+00    4.44758e-06

           Step           Time
       46205000    92410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12759e+03    2.52867e+04    1.70901e+04    1.56719e+03   -4.39459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04399e+03    1.44140e+05    7.37888e+05   -4.12646e+04   -5.34626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46630e+04   -4.42412e+06    8.57662e+05   -3.56645e+06   -3.41551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.03413e+02    2.55920e-01    4.44333e-06

           Step           Time
       46210000    92420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38773e+03    2.50678e+04    1.70296e+04    1.60099e+03   -4.27688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92006e+03    1.43885e+05    7.38237e+05   -4.12473e+04   -5.34893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47594e+04   -4.42656e+06    8.55673e+05   -3.57089e+06   -3.41526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09523e+02   -2.03243e+02   -1.09550e+01    4.43094e-06

           Step           Time
       46215000    92430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30710e+03    2.53608e+04    1.71341e+04    1.52368e+03   -4.19876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01861e+03    1.43346e+05    7.42702e+05   -4.13093e+04   -5.35338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44511e+04   -4.42705e+06    8.57035e+05   -3.57001e+06   -3.41510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10016e+02   -2.03854e+02    9.23145e+01    4.36508e-06

           Step           Time
       46220000    92440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05358e+03    2.52078e+04    1.71082e+04    1.59021e+03   -4.38277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00471e+03    1.44162e+05    7.37836e+05   -4.12225e+04   -5.34581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48413e+04   -4.42361e+06    8.57151e+05   -3.56646e+06   -3.41490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10058e+02   -2.02999e+02    1.66090e+00    4.36545e-06

           Step           Time
       46225000    92450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29618e+03    2.51103e+04    1.71796e+04    1.53400e+03   -4.36106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85074e+03    1.43566e+05    7.37855e+05   -4.11928e+04   -5.34757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46353e+04   -4.42610e+06    8.56018e+05   -3.57008e+06   -3.41469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.02708e+02   -4.00987e+01    4.40811e-06

           Step           Time
       46230000    92460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27857e+03    2.54476e+04    1.71787e+04    1.57603e+03   -4.20941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98494e+03    1.43820e+05    7.34597e+05   -4.12008e+04   -5.34271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43114e+04   -4.42392e+06    8.56510e+05   -3.56741e+06   -3.41444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09826e+02   -2.02786e+02   -7.39431e+01    4.41088e-06

           Step           Time
       46235000    92470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29579e+03    2.47098e+04    1.69395e+04    1.58436e+03   -4.19923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04607e+03    1.43877e+05    7.41647e+05   -4.11751e+04   -5.35212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44482e+04   -4.42694e+06    8.57066e+05   -3.56988e+06   -3.41422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.02533e+02    1.12652e+01    4.58519e-06

           Step           Time
       46240000    92480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13233e+03    2.53029e+04    1.71311e+04    1.53331e+03   -4.27805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91663e+03    1.44038e+05    7.38252e+05   -4.12185e+04   -5.34736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49073e+04   -4.42465e+06    8.59292e+05   -3.56536e+06   -3.41397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10832e+02   -2.02960e+02   -2.63051e+01    4.51370e-06

           Step           Time
       46245000    92490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18822e+03    2.48655e+04    1.70985e+04    1.57726e+03   -4.31464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06933e+03    1.44043e+05    7.36442e+05   -4.11964e+04   -5.34684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43611e+04   -4.42671e+06    8.55696e+05   -3.57101e+06   -3.41385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09531e+02   -2.02742e+02   -5.87368e+01    4.39920e-06

           Step           Time
       46250000    92500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22740e+03    2.50318e+04    1.71988e+04    1.64485e+03   -4.37826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98806e+03    1.44142e+05    7.36690e+05   -4.11757e+04   -5.34603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45623e+04   -4.42510e+06    8.56903e+05   -3.56820e+06   -3.41367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.02539e+02   -6.44661e+01    4.41051e-06

           Step           Time
       46255000    92510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33648e+03    2.52196e+04    1.71402e+04    1.66237e+03   -4.29202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08987e+03    1.44355e+05    7.39174e+05   -4.11528e+04   -5.34480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46830e+04   -4.42059e+06    8.60020e+05   -3.56057e+06   -3.41344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11096e+02   -2.02314e+02    2.04721e+00    4.43238e-06

           Step           Time
       46260000    92520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15133e+03    2.49937e+04    1.71294e+04    1.49010e+03   -4.28496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86937e+03    1.44235e+05    7.38078e+05   -4.12323e+04   -5.34762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44969e+04   -4.42570e+06    8.55628e+05   -3.57007e+06   -3.41319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09507e+02   -2.03096e+02   -3.49062e+01    4.47390e-06

Writing checkpoint, step 46261800 at Tue Apr  2 16:45:13 2024


           Step           Time
       46265000    92530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24144e+03    2.52993e+04    1.70886e+04    1.48436e+03   -4.43893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00540e+03    1.44047e+05    7.36815e+05   -4.12362e+04   -5.34584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46399e+04   -4.42489e+06    8.57705e+05   -3.56719e+06   -3.41303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10258e+02   -2.03133e+02   -1.73869e+01    4.40319e-06

           Step           Time
       46270000    92540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28143e+03    2.51960e+04    1.71071e+04    1.63081e+03   -4.27731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.75696e+03    1.44215e+05    7.34428e+05   -4.11834e+04   -5.34153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47068e+04   -4.42267e+06    8.58454e+05   -3.56421e+06   -3.41283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10529e+02   -2.02614e+02   -9.53554e+01    4.51990e-06

           Step           Time
       46275000    92550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06556e+03    2.46191e+04    1.70605e+04    1.63599e+03   -4.38964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92127e+03    1.43908e+05    7.38945e+05   -4.11879e+04   -5.35041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46755e+04   -4.42816e+06    8.56137e+05   -3.57202e+06   -3.41263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09691e+02   -2.02659e+02   -3.68857e+01    4.34188e-06

           Step           Time
       46280000    92560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16150e+03    2.57118e+04    1.71654e+04    1.48471e+03   -4.43006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03454e+03    1.43909e+05    7.39189e+05   -4.12104e+04   -5.34718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46817e+04   -4.42348e+06    8.56796e+05   -3.56668e+06   -3.41238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09930e+02   -2.02880e+02    2.83124e+01    4.43926e-06

           Step           Time
       46285000    92570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28214e+03    2.50032e+04    1.71445e+04    1.65052e+03   -4.35667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03506e+03    1.44232e+05    7.40481e+05   -4.12056e+04   -5.34914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46619e+04   -4.42421e+06    8.55240e+05   -3.56897e+06   -3.41220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.02833e+02    1.19059e+01    4.40093e-06

           Step           Time
       46290000    92580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50940e+03    2.52336e+04    1.69727e+04    1.61046e+03   -4.15244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88042e+03    1.44076e+05    7.38198e+05   -4.12159e+04   -5.34605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46698e+04   -4.42327e+06    8.55384e+05   -3.56788e+06   -3.41198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09418e+02   -2.02934e+02   -8.16150e+00    4.38331e-06

           Step           Time
       46295000    92590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99854e+03    2.54906e+04    1.70156e+04    1.62227e+03   -4.33407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97203e+03    1.44138e+05    7.39657e+05   -4.12744e+04   -5.35181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42642e+04   -4.42826e+06    8.56718e+05   -3.57154e+06   -3.41179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.03510e+02    2.29915e+01    4.42977e-06

           Step           Time
       46300000    92600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07129e+03    2.51980e+04    1.71868e+04    1.50070e+03   -4.43803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12477e+03    1.44114e+05    7.33074e+05   -4.12226e+04   -5.34256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45121e+04   -4.42544e+06    8.59216e+05   -3.56622e+06   -3.41166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10805e+02   -2.03000e+02   -9.54172e+01    4.51888e-06

           Step           Time
       46305000    92610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36177e+03    2.56966e+04    1.70247e+04    1.51345e+03   -4.35344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97249e+03    1.43644e+05    7.37805e+05   -4.12454e+04   -5.34664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44133e+04   -4.42480e+06    8.59063e+05   -3.56574e+06   -3.41142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.03224e+02    2.20988e+01    4.31941e-06

           Step           Time
       46310000    92620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19244e+03    2.52507e+04    1.71792e+04    1.47128e+03   -4.24776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91310e+03    1.44068e+05    7.38429e+05   -4.11841e+04   -5.34974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45747e+04   -4.42710e+06    8.55330e+05   -3.57177e+06   -3.41117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09399e+02   -2.02621e+02   -5.27037e+01    4.34236e-06

           Step           Time
       46315000    92630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27200e+03    2.51242e+04    1.71634e+04    1.64223e+03   -4.26742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96744e+03    1.44539e+05    7.39422e+05   -4.12457e+04   -5.35074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47863e+04   -4.42634e+06    8.57288e+05   -3.56905e+06   -3.41095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.03228e+02   -8.86246e+00    4.46865e-06

           Step           Time
       46320000    92640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11308e+03    2.53471e+04    1.70098e+04    1.61724e+03   -4.23465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95069e+03    1.44184e+05    7.39460e+05   -4.12567e+04   -5.35264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46925e+04   -4.42876e+06    8.57165e+05   -3.57160e+06   -3.41076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.03336e+02    1.86172e+01    4.32199e-06

           Step           Time
       46325000    92650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43794e+03    2.54848e+04    1.71598e+04    1.57998e+03   -4.35505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93185e+03    1.43626e+05    7.37419e+05   -4.11587e+04   -5.34651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44768e+04   -4.42490e+06    8.55310e+05   -3.56959e+06   -3.41056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09392e+02   -2.02372e+02   -5.33134e+01    4.31177e-06

           Step           Time
       46330000    92660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96189e+03    2.47037e+04    1.71168e+04    1.45601e+03   -4.22234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07217e+03    1.44115e+05    7.38082e+05   -4.12690e+04   -5.34912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44605e+04   -4.42764e+06    8.54394e+05   -3.57325e+06   -3.41039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09061e+02   -2.03457e+02   -9.56812e+00    4.39651e-06

           Step           Time
       46335000    92670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17419e+03    2.50332e+04    1.70165e+04    1.69220e+03   -4.21508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06829e+03    1.44523e+05    7.42285e+05   -4.12451e+04   -5.35143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47339e+04   -4.42437e+06    8.55368e+05   -3.56900e+06   -3.41012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09413e+02   -2.03221e+02    6.93579e+01    4.50956e-06

           Step           Time
       46340000    92680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25906e+03    2.49859e+04    1.73113e+04    1.45696e+03   -4.26194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89160e+03    1.44029e+05    7.38916e+05   -4.11813e+04   -5.35040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48734e+04   -4.42712e+06    8.57292e+05   -3.56983e+06   -3.40995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10109e+02   -2.02594e+02   -3.98920e+01    4.46405e-06

           Step           Time
       46345000    92690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39928e+03    2.54200e+04    1.71129e+04    1.55476e+03   -4.35905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94317e+03    1.43607e+05    7.36141e+05   -4.11322e+04   -5.33914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45870e+04   -4.41886e+06    8.58397e+05   -3.56046e+06   -3.40981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10509e+02   -2.02112e+02   -5.36553e+01    4.42415e-06

           Step           Time
       46350000    92700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35863e+03    2.52036e+04    1.70507e+04    1.56233e+03   -4.46859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01838e+03    1.44114e+05    7.39286e+05   -4.12664e+04   -5.35167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48124e+04   -4.42800e+06    8.56574e+05   -3.57142e+06   -3.40959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09849e+02   -2.03431e+02    2.02597e+00    4.38173e-06

           Step           Time
       46355000    92710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17005e+03    2.52114e+04    1.70102e+04    1.58406e+03   -4.25531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01397e+03    1.44044e+05    7.42656e+05   -4.12602e+04   -5.35506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45381e+04   -4.42835e+06    8.56734e+05   -3.57162e+06   -3.40936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09907e+02   -2.03370e+02    7.46488e+01    4.43071e-06

           Step           Time
       46360000    92720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36192e+03    2.49327e+04    1.70200e+04    1.61565e+03   -4.31051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87843e+03    1.43918e+05    7.32647e+05   -4.12411e+04   -5.34014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46909e+04   -4.42362e+06    8.56115e+05   -3.56751e+06   -3.40920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.03182e+02   -1.17873e+02    4.48097e-06

           Step           Time
       46365000    92730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38043e+03    2.51127e+04    1.71163e+04    1.58544e+03   -4.25718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94407e+03    1.44004e+05    7.35916e+05   -4.12199e+04   -5.34372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45945e+04   -4.42355e+06    8.58228e+05   -3.56532e+06   -3.40896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10447e+02   -2.02974e+02   -6.29678e+01    4.47909e-06

           Step           Time
       46370000    92740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39246e+03    2.53824e+04    1.71786e+04    1.59722e+03   -4.19876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07240e+03    1.44670e+05    7.35599e+05   -4.11922e+04   -5.34538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47223e+04   -4.42416e+06    8.61265e+05   -3.56289e+06   -3.40875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11546e+02   -2.02701e+02   -5.95885e+01    4.45734e-06

           Step           Time
       46375000    92750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21545e+03    2.48077e+04    1.71401e+04    1.57321e+03   -4.21941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96567e+03    1.44076e+05    7.40379e+05   -4.11276e+04   -5.34742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47849e+04   -4.42283e+06    8.58786e+05   -3.56404e+06   -3.40861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10649e+02   -2.02067e+02    1.00631e+01    4.42461e-06

           Step           Time
       46380000    92760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29533e+03    2.47331e+04    1.72122e+04    1.63166e+03   -4.22744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06922e+03    1.43408e+05    7.39334e+05   -4.12527e+04   -5.35032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46934e+04   -4.42743e+06    8.55569e+05   -3.57186e+06   -3.40837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09485e+02   -2.03296e+02    2.79547e+00    4.39675e-06

           Step           Time
       46385000    92770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02912e+03    2.54505e+04    1.69999e+04    1.47625e+03   -4.17578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84866e+03    1.44072e+05    7.41822e+05   -4.12511e+04   -5.35428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44102e+04   -4.42859e+06    8.56767e+05   -3.57183e+06   -3.40818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.03280e+02    4.24973e+01    4.54904e-06

           Step           Time
       46390000    92780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10068e+03    2.48371e+04    1.71079e+04    1.56364e+03   -4.38901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92142e+03    1.44636e+05    7.40927e+05   -4.13102e+04   -5.35825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44580e+04   -4.43340e+06    8.56697e+05   -3.57670e+06   -3.40794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09894e+02   -2.03863e+02   -1.06459e+00    4.45125e-06

           Step           Time
       46395000    92790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31582e+03    2.50670e+04    1.71080e+04    1.56606e+03   -4.39969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90868e+03    1.44377e+05    7.41298e+05   -4.12252e+04   -5.34743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46169e+04   -4.42180e+06    8.58580e+05   -3.56321e+06   -3.40781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10575e+02   -2.03026e+02    5.93902e+01    4.51087e-06

           Step           Time
       46400000    92800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49343e+03    2.47982e+04    1.69725e+04    1.47335e+03   -4.25686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82671e+03    1.44034e+05    7.37325e+05   -4.11516e+04   -5.34681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46164e+04   -4.42568e+06    8.58701e+05   -3.56698e+06   -3.40766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10618e+02   -2.02302e+02   -4.73522e+01    4.44802e-06

           Step           Time
       46405000    92810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98555e+03    2.48917e+04    1.70545e+04    1.53125e+03   -4.34184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07475e+03    1.43997e+05    7.39950e+05   -4.12368e+04   -5.35374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46001e+04   -4.43024e+06    8.56622e+05   -3.57361e+06   -3.40742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.03140e+02    1.21979e-01    4.50767e-06

           Step           Time
       46410000    92820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22762e+03    2.52905e+04    1.71718e+04    1.57063e+03   -4.27828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98958e+03    1.44013e+05    7.35901e+05   -4.11817e+04   -5.34599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48784e+04   -4.42541e+06    8.57437e+05   -3.56797e+06   -3.40721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.02598e+02   -9.57634e+01    4.56833e-06

           Step           Time
       46415000    92830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13598e+03    2.52251e+04    1.70939e+04    1.58464e+03   -4.29842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98998e+03    1.43849e+05    7.42744e+05   -4.11689e+04   -5.35101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47906e+04   -4.42407e+06    8.54657e+05   -3.56941e+06   -3.40698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09156e+02   -2.02472e+02    6.27487e+01    4.44965e-06

           Step           Time
       46420000    92840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22350e+03    2.52923e+04    1.71567e+04    1.56597e+03   -4.18972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86845e+03    1.44227e+05    7.37972e+05   -4.12352e+04   -5.35013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44435e+04   -4.42781e+06    8.57798e+05   -3.57001e+06   -3.40683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10292e+02   -2.03124e+02   -6.00323e+01    4.48652e-06

           Step           Time
       46425000    92850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24587e+03    2.49056e+04    1.71637e+04    1.54154e+03   -4.47077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96084e+03    1.43900e+05    7.40621e+05   -4.12748e+04   -5.35194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45899e+04   -4.42776e+06    8.56179e+05   -3.57158e+06   -3.40665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09706e+02   -2.03514e+02    1.86210e+01    4.46398e-06

           Step           Time
       46430000    92860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27315e+03    2.49115e+04    1.70036e+04    1.56818e+03   -4.22689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97856e+03    1.44623e+05    7.37777e+05   -4.12396e+04   -5.34534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48287e+04   -4.42285e+06    8.55030e+05   -3.56782e+06   -3.40639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09290e+02   -2.03167e+02   -2.66849e+00    4.54275e-06

           Step           Time
       46435000    92870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28159e+03    2.55189e+04    1.70225e+04    1.59642e+03   -4.28082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04008e+03    1.43511e+05    7.41202e+05   -4.12335e+04   -5.35011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46290e+04   -4.42482e+06    8.57669e+05   -3.56715e+06   -3.40622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10245e+02   -2.03108e+02    4.44365e+01    4.57725e-06

           Step           Time
       46440000    92880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28055e+03    2.54081e+04    1.72794e+04    1.54674e+03   -4.28174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99909e+03    1.44493e+05    7.35504e+05   -4.11901e+04   -5.34415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46525e+04   -4.42346e+06    8.59692e+05   -3.56377e+06   -3.40600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10977e+02   -2.02681e+02   -5.97586e+01    4.55860e-06

           Step           Time
       46445000    92890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27012e+03    2.54409e+04    1.72009e+04    1.61820e+03   -4.21285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96139e+03    1.44231e+05    7.35455e+05   -4.12111e+04   -5.34379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49084e+04   -4.42313e+06    8.56959e+05   -3.56617e+06   -3.40577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09988e+02   -2.02887e+02   -6.17704e+01    4.51897e-06

           Step           Time
       46450000    92900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18865e+03    2.50951e+04    1.71386e+04    1.58237e+03   -4.46644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13572e+03    1.44190e+05    7.39706e+05   -4.12134e+04   -5.34920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49714e+04   -4.42487e+06    8.56978e+05   -3.56789e+06   -3.40559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09995e+02   -2.02909e+02    1.09714e+01    4.50196e-06

           Step           Time
       46455000    92910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91956e+03    2.55285e+04    1.71373e+04    1.61797e+03   -4.41229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89496e+03    1.44162e+05    7.38490e+05   -4.12363e+04   -5.34720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46467e+04   -4.42445e+06    8.57361e+05   -3.56709e+06   -3.40541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10134e+02   -2.03135e+02    1.34491e+01    4.50569e-06

           Step           Time
       46460000    92920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38247e+03    2.54511e+04    1.70490e+04    1.55523e+03   -4.26160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90020e+03    1.43510e+05    7.39232e+05   -4.12537e+04   -5.34796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45180e+04   -4.42488e+06    8.56508e+05   -3.56837e+06   -3.40518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.03306e+02   -1.24392e+01    4.42342e-06

           Step           Time
       46465000    92930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06791e+03    2.57139e+04    1.71276e+04    1.55079e+03   -4.42017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94923e+03    1.44434e+05    7.38803e+05   -4.11964e+04   -5.35101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44677e+04   -4.42751e+06    8.60131e+05   -3.56738e+06   -3.40502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11136e+02   -2.02742e+02   -2.19644e+01    4.52930e-06

           Step           Time
       46470000    92940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32508e+03    2.52810e+04    1.72183e+04    1.50750e+03   -4.28961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02860e+03    1.43907e+05    7.38525e+05   -4.11730e+04   -5.34593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50344e+04   -4.42256e+06    8.57518e+05   -3.56504e+06   -3.40470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10191e+02   -2.02512e+02   -1.12264e+01    4.58708e-06

           Step           Time
       46475000    92950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09255e+03    2.51569e+04    1.70491e+04    1.58812e+03   -4.30337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99219e+03    1.44262e+05    7.42306e+05   -4.12013e+04   -5.35454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45971e+04   -4.42800e+06    8.59207e+05   -3.56880e+06   -3.40456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10801e+02   -2.02790e+02    4.08127e+01    4.57305e-06

Writing checkpoint, step 46475200 at Tue Apr  2 17:00:13 2024


           Step           Time
       46480000    92960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24277e+03    2.49549e+04    1.72929e+04    1.57831e+03   -4.44885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98586e+03    1.43940e+05    7.38370e+05   -4.12891e+04   -5.35386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49055e+04   -4.43133e+06    8.57274e+05   -3.57406e+06   -3.40435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10102e+02   -2.03654e+02    1.36578e+01    4.58322e-06

           Step           Time
       46485000    92970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31683e+03    2.54400e+04    1.71250e+04    1.59034e+03   -4.35648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97020e+03    1.43868e+05    7.39127e+05   -4.12792e+04   -5.35115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44991e+04   -4.42785e+06    8.61431e+05   -3.56642e+06   -3.40414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11606e+02   -2.03557e+02   -6.59673e+00    4.50664e-06

           Step           Time
       46490000    92980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21633e+03    2.52749e+04    1.71312e+04    1.50589e+03   -4.32531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00515e+03    1.43678e+05    7.38678e+05   -4.12481e+04   -5.34874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43963e+04   -4.42642e+06    8.55211e+05   -3.57121e+06   -3.40391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09356e+02   -2.03251e+02   -1.07559e+01    4.47247e-06

           Step           Time
       46495000    92990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35006e+03    2.57183e+04    1.71904e+04    1.56795e+03   -4.28801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82752e+03    1.43743e+05    7.41254e+05   -4.12925e+04   -5.35293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47371e+04   -4.42712e+06    8.61312e+05   -3.56581e+06   -3.40377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11563e+02   -2.03688e+02    4.96285e+01    4.42510e-06

           Step           Time
       46500000    93000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46765e+03    2.51951e+04    1.72001e+04    1.52082e+03   -4.22883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91793e+03    1.44080e+05    7.39042e+05   -4.12629e+04   -5.34952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45680e+04   -4.42602e+06    8.59069e+05   -3.56695e+06   -3.40351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10752e+02   -2.03397e+02    1.83310e+01    4.45117e-06

           Step           Time
       46505000    93010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46670e+03    2.53244e+04    1.72597e+04    1.60464e+03   -4.32859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03190e+03    1.44306e+05    7.35147e+05   -4.11228e+04   -5.33959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48079e+04   -4.41909e+06    8.59642e+05   -3.55945e+06   -3.40335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10959e+02   -2.02020e+02   -4.65503e+01    4.53706e-06

           Step           Time
       46510000    93020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21876e+03    2.51036e+04    1.69705e+04    1.55400e+03   -4.16203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99580e+03    1.44013e+05    7.40682e+05   -4.12342e+04   -5.35124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47795e+04   -4.42632e+06    8.56058e+05   -3.57026e+06   -3.40311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.03114e+02    5.25722e+00    4.64673e-06

           Step           Time
       46515000    93030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16060e+03    2.52868e+04    1.69480e+04    1.51181e+03   -4.27632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13135e+03    1.44133e+05    7.37379e+05   -4.12247e+04   -5.34194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46921e+04   -4.42019e+06    8.57612e+05   -3.56258e+06   -3.40295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10225e+02   -2.03021e+02    4.02051e+01    4.53370e-06

           Step           Time
       46520000    93040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20900e+03    2.47319e+04    1.73253e+04    1.53606e+03   -4.26173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99830e+03    1.44001e+05    7.33884e+05   -4.11315e+04   -5.34182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44740e+04   -4.42405e+06    8.57262e+05   -3.56679e+06   -3.40277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10098e+02   -2.02105e+02   -6.51540e+01    4.41016e-06

           Step           Time
       46525000    93050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07689e+03    2.49727e+04    1.70816e+04    1.44806e+03   -4.26110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09985e+03    1.44749e+05    7.40372e+05   -4.12519e+04   -5.34748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46522e+04   -4.42254e+06    8.56355e+05   -3.56618e+06   -3.40258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09770e+02   -2.03288e+02    6.41209e+01    4.53863e-06

           Step           Time
       46530000    93060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39785e+03    2.53545e+04    1.69489e+04    1.59308e+03   -4.17774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96060e+03    1.43832e+05    7.40592e+05   -4.12462e+04   -5.34948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45922e+04   -4.42463e+06    8.58199e+05   -3.56643e+06   -3.40235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10437e+02   -2.03232e+02    2.12033e+01    4.59285e-06

           Step           Time
       46535000    93070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39292e+03    2.52618e+04    1.71289e+04    1.55385e+03   -4.24594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87730e+03    1.44121e+05    7.38616e+05   -4.12100e+04   -5.34832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44661e+04   -4.42536e+06    8.56911e+05   -3.56845e+06   -3.40215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09971e+02   -2.02876e+02   -2.22536e+01    4.41873e-06

           Step           Time
       46540000    93080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20241e+03    2.53161e+04    1.72626e+04    1.49883e+03   -4.40648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92584e+03    1.44279e+05    7.37373e+05   -4.12391e+04   -5.34758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45451e+04   -4.42582e+06    8.57251e+05   -3.56857e+06   -3.40194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.03163e+02   -3.20219e+01    4.48648e-06

           Step           Time
       46545000    93090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36024e+03    2.55568e+04    1.70501e+04    1.49359e+03   -4.31327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94011e+03    1.44520e+05    7.41469e+05   -4.12138e+04   -5.35080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47915e+04   -4.42415e+06    8.58050e+05   -3.56610e+06   -3.40171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10383e+02   -2.02914e+02    7.91124e+00    4.44661e-06

           Step           Time
       46550000    93100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34309e+03    2.52206e+04    1.71194e+04    1.46674e+03   -4.21093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89493e+03    1.44291e+05    7.36485e+05   -4.12259e+04   -5.34584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45357e+04   -4.42492e+06    8.56114e+05   -3.56880e+06   -3.40151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09683e+02   -2.03032e+02   -3.80603e+01    4.41734e-06

           Step           Time
       46555000    93110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33892e+03    2.50157e+04    1.71639e+04    1.55838e+03   -4.25992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89157e+03    1.44315e+05    7.38300e+05   -4.12656e+04   -5.34908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46247e+04   -4.42640e+06    8.55494e+05   -3.57091e+06   -3.40137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09458e+02   -2.03423e+02   -4.12865e+00    4.53946e-06

           Step           Time
       46560000    93120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24138e+03    2.53081e+04    1.68951e+04    1.52028e+03   -4.25567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98117e+03    1.43740e+05    7.40887e+05   -4.12148e+04   -5.35382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46250e+04   -4.42909e+06    8.54527e+05   -3.57456e+06   -3.40114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09109e+02   -2.02924e+02    7.37854e-01    4.51424e-06

           Step           Time
       46565000    93130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19397e+03    2.49545e+04    1.71366e+04    1.57312e+03   -4.25196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94850e+03    1.44186e+05    7.36426e+05   -4.12203e+04   -5.34355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43168e+04   -4.42328e+06    8.55209e+05   -3.56807e+06   -3.40098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09355e+02   -2.02977e+02   -2.36395e+01    4.45547e-06

           Step           Time
       46570000    93140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30617e+03    2.53435e+04    1.69238e+04    1.59550e+03   -4.33192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80567e+03    1.43798e+05    7.41020e+05   -4.12019e+04   -5.35245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45237e+04   -4.42767e+06    8.56340e+05   -3.57133e+06   -3.40083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.02796e+02   -1.21420e+01    4.46097e-06

           Step           Time
       46575000    93150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98430e+03    2.51768e+04    1.72117e+04    1.52568e+03   -4.44792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94466e+03    1.44050e+05    7.38016e+05   -4.12068e+04   -5.35350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45505e+04   -4.43169e+06    8.56816e+05   -3.57488e+06   -3.40063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.02845e+02   -5.66927e+01    4.43138e-06

           Step           Time
       46580000    93160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24616e+03    2.53208e+04    1.72105e+04    1.54646e+03   -4.14386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03591e+03    1.43765e+05    7.41454e+05   -4.12624e+04   -5.35185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46157e+04   -4.42606e+06    8.56622e+05   -3.56944e+06   -3.40043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.03392e+02    8.58652e+01    4.58595e-06

           Step           Time
       46585000    93170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09725e+03    2.52043e+04    1.72834e+04    1.53082e+03   -4.24033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98550e+03    1.44186e+05    7.42635e+05   -4.12423e+04   -5.35122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46321e+04   -4.42415e+06    8.58576e+05   -3.56557e+06   -3.40020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10573e+02   -2.03194e+02    9.96364e+01    4.46262e-06

           Step           Time
       46590000    93180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25116e+03    2.50613e+04    1.71497e+04    1.48305e+03   -4.30588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00756e+03    1.44317e+05    7.35012e+05   -4.12143e+04   -5.34298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47052e+04   -4.42351e+06    8.57090e+05   -3.56642e+06   -3.39999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10036e+02   -2.02919e+02   -9.42958e+01    4.56127e-06

           Step           Time
       46595000    93190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13669e+03    2.54029e+04    1.72838e+04    1.62985e+03   -4.43122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87575e+03    1.44135e+05    7.42480e+05   -4.12123e+04   -5.35172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48671e+04   -4.42455e+06    8.58976e+05   -3.56557e+06   -3.39982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10718e+02   -2.02899e+02    3.44067e+01    4.62778e-06

           Step           Time
       46600000    93200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22007e+03    2.54614e+04    1.72796e+04    1.53272e+03   -4.30617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98735e+03    1.43685e+05    7.38114e+05   -4.12399e+04   -5.34988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43466e+04   -4.42780e+06    8.57716e+05   -3.57008e+06   -3.39964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.03170e+02   -1.45450e+01    4.40876e-06

           Step           Time
       46605000    93210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32905e+03    2.49975e+04    1.69413e+04    1.47893e+03   -4.30739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10264e+03    1.43724e+05    7.37547e+05   -4.12626e+04   -5.34587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45919e+04   -4.42473e+06    8.55114e+05   -3.56961e+06   -3.39941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09321e+02   -2.03394e+02    2.21703e+01    4.44394e-06

           Step           Time
       46610000    93220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03968e+03    2.50566e+04    1.72052e+04    1.55629e+03   -4.30547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01838e+03    1.44069e+05    7.41503e+05   -4.12369e+04   -5.35361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42206e+04   -4.42849e+06    8.55765e+05   -3.57272e+06   -3.39927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.03140e+02    4.03944e+01    4.56940e-06

           Step           Time
       46615000    93230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18780e+03    2.48706e+04    1.69856e+04    1.51655e+03   -4.22138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01407e+03    1.44088e+05    7.34597e+05   -4.12607e+04   -5.34432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45522e+04   -4.42600e+06    8.56018e+05   -3.56998e+06   -3.39908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09648e+02   -2.03375e+02   -8.75912e+01    4.42111e-06

           Step           Time
       46620000    93240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95691e+03    2.55332e+04    1.69103e+04    1.49414e+03   -4.35283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94905e+03    1.43568e+05    7.37627e+05   -4.12913e+04   -5.34643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45866e+04   -4.42545e+06    8.55353e+05   -3.57009e+06   -3.39885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09407e+02   -2.03676e+02    1.90384e+00    4.41016e-06

           Step           Time
       46625000    93250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23230e+03    2.49457e+04    1.70602e+04    1.59806e+03   -4.36559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02460e+03    1.44009e+05    7.39663e+05   -4.12478e+04   -5.35011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43362e+04   -4.42685e+06    8.55701e+05   -3.57115e+06   -3.39862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09533e+02   -2.03248e+02    3.94693e+00    4.54343e-06

           Step           Time
       46630000    93260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13268e+03    2.49510e+04    1.72385e+04    1.62460e+03   -4.33390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94450e+03    1.43697e+05    7.37439e+05   -4.12320e+04   -5.34679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46183e+04   -4.42571e+06    8.58340e+05   -3.56737e+06   -3.39848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.03093e+02   -3.54055e+01    4.45375e-06

           Step           Time
       46635000    93270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98934e+03    2.50395e+04    1.70312e+04    1.54595e+03   -4.25618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07730e+03    1.44303e+05    7.36629e+05   -4.11959e+04   -5.35023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44944e+04   -4.42957e+06    8.56520e+05   -3.57305e+06   -3.39826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09829e+02   -2.02737e+02   -7.61534e+01    4.59956e-06

           Step           Time
       46640000    93280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15045e+03    2.52401e+04    1.70597e+04    1.49123e+03   -4.37138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88595e+03    1.43385e+05    7.39322e+05   -4.12544e+04   -5.35169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46455e+04   -4.42914e+06    8.58835e+05   -3.57030e+06   -3.39811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10667e+02   -2.03313e+02    2.66768e+00    4.48491e-06

           Step           Time
       46645000    93290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23223e+03    2.52178e+04    1.71480e+04    1.66587e+03   -4.34864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08524e+03    1.43820e+05    7.35497e+05   -4.12456e+04   -5.34365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48639e+04   -4.42371e+06    8.58327e+05   -3.56538e+06   -3.39783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10483e+02   -2.03227e+02   -4.25675e+01    4.57517e-06

           Step           Time
       46650000    93300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.87302e+03    2.55989e+04    1.70412e+04    1.50971e+03   -4.17343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99880e+03    1.43852e+05    7.42790e+05   -4.13041e+04   -5.35459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44688e+04   -4.42793e+06    8.59564e+05   -3.56837e+06   -3.39766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10931e+02   -2.03802e+02    9.06372e+01    4.61687e-06

           Step           Time
       46655000    93310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93254e+03    2.54949e+04    1.70710e+04    1.56603e+03   -4.22207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03278e+03    1.43692e+05    7.39908e+05   -4.12611e+04   -5.34753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45703e+04   -4.42375e+06    8.59119e+05   -3.56463e+06   -3.39745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10770e+02   -2.03379e+02    6.33752e+01    4.50725e-06

           Step           Time
       46660000    93320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25048e+03    2.52192e+04    1.71326e+04    1.41730e+03   -4.20925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06029e+03    1.43871e+05    7.36521e+05   -4.11921e+04   -5.34419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45369e+04   -4.42358e+06    8.56732e+05   -3.56685e+06   -3.39721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.02700e+02   -3.40602e+01    4.47029e-06

           Step           Time
       46665000    93330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11721e+03    2.55855e+04    1.71188e+04    1.54679e+03   -4.22776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11401e+03    1.44057e+05    7.38617e+05   -4.12053e+04   -5.34762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46381e+04   -4.42426e+06    8.59170e+05   -3.56509e+06   -3.39699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10788e+02   -2.02830e+02    6.73535e+00    4.59345e-06

           Step           Time
       46670000    93340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23414e+03    2.49321e+04    1.70857e+04    1.63259e+03   -4.31828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95470e+03    1.44017e+05    7.38333e+05   -4.11715e+04   -5.34602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44155e+04   -4.42391e+06    8.55869e+05   -3.56804e+06   -3.39684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09594e+02   -2.02498e+02   -1.98847e+01    4.49865e-06

           Step           Time
       46675000    93350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05195e+03    2.51024e+04    1.70747e+04    1.53295e+03   -4.33075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.16792e+03    1.44459e+05    7.37507e+05   -4.12707e+04   -5.34789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46555e+04   -4.42594e+06    8.57238e+05   -3.56870e+06   -3.39662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10089e+02   -2.03473e+02    3.90812e+01    4.53288e-06

           Step           Time
       46680000    93360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09853e+03    2.56625e+04    1.70288e+04    1.50152e+03   -4.28731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88734e+03    1.44156e+05    7.37476e+05   -4.12646e+04   -5.34662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46400e+04   -4.42472e+06    8.56530e+05   -3.56819e+06   -3.39642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09833e+02   -2.03414e+02   -1.06514e+01    4.53079e-06

           Step           Time
       46685000    93370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25418e+03    2.49416e+04    1.71037e+04    1.44152e+03   -4.28107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94432e+03    1.44608e+05    7.36608e+05   -4.12346e+04   -5.34832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47281e+04   -4.42720e+06    8.54504e+05   -3.57270e+06   -3.39622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09100e+02   -2.03118e+02   -4.61627e+01    4.45149e-06

Writing checkpoint, step 46689200 at Tue Apr  2 17:15:13 2024


           Step           Time
       46690000    93380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10122e+03    2.52849e+04    1.70271e+04    1.54359e+03   -4.36047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98507e+03    1.44058e+05    7.36754e+05   -4.12179e+04   -5.34200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46919e+04   -4.42114e+06    8.56014e+05   -3.56512e+06   -3.39607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09646e+02   -2.02954e+02   -1.78137e+01    4.56654e-06

           Step           Time
       46695000    93390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43576e+03    2.52522e+04    1.74140e+04    1.55655e+03   -4.34514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98415e+03    1.44099e+05    7.38926e+05   -4.11607e+04   -5.34908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47096e+04   -4.42521e+06    8.57755e+05   -3.56746e+06   -3.39586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10276e+02   -2.02392e+02    1.57365e+00    4.58276e-06

           Step           Time
       46700000    93400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99607e+03    2.52659e+04    1.70906e+04    1.63902e+03   -4.39345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93845e+03    1.43993e+05    7.41903e+05   -4.12509e+04   -5.35229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45462e+04   -4.42656e+06    8.58985e+05   -3.56758e+06   -3.39563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10721e+02   -2.03279e+02    3.72736e+01    4.58594e-06

           Step           Time
       46705000    93410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32245e+03    2.57105e+04    1.69951e+04    1.46283e+03   -4.22516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03515e+03    1.43323e+05    7.41537e+05   -4.12046e+04   -5.35081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46884e+04   -4.42517e+06    8.53025e+05   -3.57214e+06   -3.39536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08565e+02   -2.02824e+02    6.05639e+01    4.49689e-06

           Step           Time
       46710000    93420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01804e+03    2.55625e+04    1.72101e+04    1.57827e+03   -4.35874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08486e+03    1.43753e+05    7.35520e+05   -4.12475e+04   -5.34129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47131e+04   -4.42146e+06    8.57358e+05   -3.56410e+06   -3.39520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10133e+02   -2.03245e+02   -1.88488e+01    4.44871e-06

           Step           Time
       46715000    93430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39144e+03    2.52740e+04    1.69743e+04    1.53801e+03   -4.22257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89740e+03    1.43639e+05    7.42160e+05   -4.12800e+04   -5.35600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46019e+04   -4.43002e+06    8.58861e+05   -3.57116e+06   -3.39500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10676e+02   -2.03565e+02    3.54094e+01    4.52008e-06

           Step           Time
       46720000    93440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21202e+03    2.51322e+04    1.70021e+04    1.62933e+03   -4.30969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98484e+03    1.43601e+05    7.37187e+05   -4.12401e+04   -5.34711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50085e+04   -4.42590e+06    8.56384e+05   -3.56952e+06   -3.39480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09780e+02   -2.03173e+02   -3.70782e+01    4.47987e-06

           Step           Time
       46725000    93450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12219e+03    2.50468e+04    1.71475e+04    1.57262e+03   -4.35901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91907e+03    1.43880e+05    7.38313e+05   -4.12165e+04   -5.34518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46298e+04   -4.42312e+06    8.58725e+05   -3.56440e+06   -3.39463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10627e+02   -2.02940e+02   -7.76059e+00    4.42989e-06

           Step           Time
       46730000    93460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25406e+03    2.50169e+04    1.73255e+04    1.55771e+03   -4.32836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91862e+03    1.43707e+05    7.36055e+05   -4.11918e+04   -5.34816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47569e+04   -4.42809e+06    8.57586e+05   -3.57050e+06   -3.39440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10215e+02   -2.02698e+02   -9.70270e+01    4.47797e-06

           Step           Time
       46735000    93470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20883e+03    2.46921e+04    1.68905e+04    1.50272e+03   -4.25299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03456e+03    1.43507e+05    7.35749e+05   -4.12122e+04   -5.34623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46574e+04   -4.42745e+06    8.57932e+05   -3.56952e+06   -3.39423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.02898e+02   -4.61308e+01    4.36618e-06

           Step           Time
       46740000    93480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30019e+03    2.49590e+04    1.70564e+04    1.56573e+03   -4.33908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89255e+03    1.43559e+05    7.39633e+05   -4.11875e+04   -5.35294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44751e+04   -4.43003e+06    8.55558e+05   -3.57447e+06   -3.39403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.02655e+02   -5.05698e+01    4.35052e-06

           Step           Time
       46745000    93490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48029e+03    2.47816e+04    1.72026e+04    1.50244e+03   -4.20647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83943e+03    1.44251e+05    7.39748e+05   -4.12088e+04   -5.34740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48124e+04   -4.42319e+06    8.56614e+05   -3.56658e+06   -3.39380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09864e+02   -2.02864e+02   -3.28983e+01    4.46624e-06

           Step           Time
       46750000    93500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28128e+03    2.46860e+04    1.72450e+04    1.49805e+03   -4.23687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88847e+03    1.43909e+05    7.36807e+05   -4.12425e+04   -5.35137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47123e+04   -4.43082e+06    8.54039e+05   -3.57678e+06   -3.39360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08932e+02   -2.03196e+02   -9.99806e+01    4.44184e-06

           Step           Time
       46755000    93510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24721e+03    2.48238e+04    1.71788e+04    1.60815e+03   -4.23620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01633e+03    1.44108e+05    7.39644e+05   -4.12861e+04   -5.35333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45038e+04   -4.42972e+06    8.58138e+05   -3.57158e+06   -3.39340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.03625e+02    2.60847e+01    4.36541e-06

           Step           Time
       46760000    93520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13220e+03    2.49541e+04    1.71126e+04    1.62485e+03   -4.18603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95198e+03    1.43773e+05    7.34719e+05   -4.11440e+04   -5.33966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47675e+04   -4.42096e+06    8.55284e+05   -3.56567e+06   -3.39324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09382e+02   -2.02228e+02   -8.40140e+01    4.43189e-06

           Step           Time
       46765000    93530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37247e+03    2.50670e+04    1.71102e+04    1.49402e+03   -4.28453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95746e+03    1.44043e+05    7.37254e+05   -4.11917e+04   -5.34759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44877e+04   -4.42628e+06    8.56854e+05   -3.56943e+06   -3.39304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09950e+02   -2.02697e+02   -3.16920e+01    4.44431e-06

           Step           Time
       46770000    93540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99856e+03    2.54517e+04    1.69706e+04    1.53967e+03   -4.07715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02418e+03    1.44541e+05    7.38505e+05   -4.12843e+04   -5.34948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47138e+04   -4.42609e+06    8.55402e+05   -3.57069e+06   -3.39276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09425e+02   -2.03608e+02    7.30704e+00    4.53351e-06

           Step           Time
       46775000    93550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21626e+03    2.52057e+04    1.73361e+04    1.55860e+03   -4.35162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07940e+03    1.43884e+05    7.33700e+05   -4.12097e+04   -5.33817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47283e+04   -4.42002e+06    8.56954e+05   -3.56307e+06   -3.39254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09986e+02   -2.02874e+02   -5.78626e+01    4.55187e-06

           Step           Time
       46780000    93560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05095e+03    2.51108e+04    1.73452e+04    1.54656e+03   -4.18938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09622e+03    1.43971e+05    7.42361e+05   -4.12908e+04   -5.35416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43211e+04   -4.42784e+06    8.56931e+05   -3.57091e+06   -3.39236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09978e+02   -2.03672e+02    5.48622e+01    4.52301e-06

           Step           Time
       46785000    93570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41690e+03    2.54466e+04    1.70166e+04    1.61766e+03   -4.15994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87506e+03    1.43982e+05    7.38896e+05   -4.12326e+04   -5.34874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46630e+04   -4.42522e+06    8.58749e+05   -3.56647e+06   -3.39219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10636e+02   -2.03099e+02    9.17352e+00    4.56555e-06

           Step           Time
       46790000    93580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31456e+03    2.49180e+04    1.70971e+04    1.59547e+03   -4.19175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93767e+03    1.44098e+05    7.37979e+05   -4.12029e+04   -5.34682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43657e+04   -4.42491e+06    8.55200e+05   -3.56971e+06   -3.39199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09352e+02   -2.02807e+02   -3.49599e+01    4.52084e-06

           Step           Time
       46795000    93590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15738e+03    2.53233e+04    1.71821e+04    1.60208e+03   -4.26050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00673e+03    1.44034e+05    7.39998e+05   -4.13086e+04   -5.35011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45506e+04   -4.42583e+06    8.59503e+05   -3.56632e+06   -3.39181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10909e+02   -2.03847e+02    7.41024e+01    4.53613e-06

           Step           Time
       46800000    93600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15003e+03    2.50180e+04    1.70965e+04    1.68754e+03   -4.24577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86328e+03    1.44180e+05    7.44446e+05   -4.12118e+04   -5.35645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43747e+04   -4.42809e+06    8.57934e+05   -3.57015e+06   -3.39161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.02894e+02    7.37574e+01    4.57707e-06

           Step           Time
       46805000    93610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31722e+03    2.56254e+04    1.70596e+04    1.58122e+03   -4.16214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07542e+03    1.43696e+05    7.37618e+05   -4.12072e+04   -5.34568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50060e+04   -4.42307e+06    8.58322e+05   -3.56475e+06   -3.39131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10481e+02   -2.02849e+02   -2.04928e+01    4.57739e-06

           Step           Time
       46810000    93620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13652e+03    2.52500e+04    1.72611e+04    1.63822e+03   -4.40431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09235e+03    1.44178e+05    7.36228e+05   -4.12379e+04   -5.34820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47202e+04   -4.42734e+06    8.58171e+05   -3.56917e+06   -3.39121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10427e+02   -2.03151e+02   -7.04823e+00    4.45054e-06

           Step           Time
       46815000    93630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20205e+03    2.51725e+04    1.70784e+04    1.50622e+03   -4.20220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04752e+03    1.43522e+05    7.36219e+05   -4.11774e+04   -5.34489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46145e+04   -4.42491e+06    8.55845e+05   -3.56906e+06   -3.39100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09585e+02   -2.02556e+02   -4.48408e+01    4.57919e-06

           Step           Time
       46820000    93640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10539e+03    2.51936e+04    1.69148e+04    1.47786e+03   -4.28020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90705e+03    1.43720e+05    7.41823e+05   -4.12608e+04   -5.35712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44073e+04   -4.43211e+06    8.54989e+05   -3.57712e+06   -3.39082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09276e+02   -2.03376e+02   -3.43323e-02    4.53903e-06

           Step           Time
       46825000    93650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21425e+03    2.50129e+04    1.68796e+04    1.51945e+03   -4.37749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09882e+03    1.44434e+05    7.36865e+05   -4.12479e+04   -5.35085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45288e+04   -4.42992e+06    8.58522e+05   -3.57140e+06   -3.39058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10554e+02   -2.03249e+02   -7.73953e+01    4.40521e-06

           Step           Time
       46830000    93660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23633e+03    2.57585e+04    1.70720e+04    1.54281e+03   -4.46805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94370e+03    1.43906e+05    7.36468e+05   -4.11849e+04   -5.34555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42847e+04   -4.42499e+06    8.57757e+05   -3.56723e+06   -3.39039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.02630e+02   -5.73224e+01    4.58592e-06

           Step           Time
       46835000    93670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22514e+03    2.51631e+04    1.71117e+04    1.57066e+03   -4.14925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01841e+03    1.43800e+05    7.40235e+05   -4.11915e+04   -5.34679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47509e+04   -4.42225e+06    8.59595e+05   -3.56266e+06   -3.39024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10942e+02   -2.02695e+02    4.60920e+01    4.48306e-06

           Step           Time
       46840000    93680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83227e+03    2.52225e+04    1.72597e+04    1.55421e+03   -4.44208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01482e+03    1.43823e+05    7.39051e+05   -4.12776e+04   -5.35000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43669e+04   -4.42759e+06    8.52082e+05   -3.57551e+06   -3.39005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08224e+02   -2.03541e+02    6.72311e+00    4.40673e-06

           Step           Time
       46845000    93690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23265e+03    2.52013e+04    1.70369e+04    1.46945e+03   -4.36180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05559e+03    1.44707e+05    7.39032e+05   -4.12679e+04   -5.34804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47714e+04   -4.42416e+06    8.56778e+05   -3.56738e+06   -3.38980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.03446e+02    2.49291e+01    4.62482e-06

           Step           Time
       46850000    93700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93472e+03    2.50747e+04    1.71959e+04    1.49007e+03   -4.36698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01282e+03    1.44295e+05    7.37446e+05   -4.12469e+04   -5.34834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45451e+04   -4.42695e+06    8.55645e+05   -3.57131e+06   -3.38966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09513e+02   -2.03239e+02   -2.82438e+01    4.45162e-06

           Step           Time
       46855000    93710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25959e+03    2.51145e+04    1.67970e+04    1.55182e+03   -4.17628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84676e+03    1.44181e+05    7.34987e+05   -4.12222e+04   -5.34453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48207e+04   -4.42537e+06    8.55763e+05   -3.56961e+06   -3.38941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.02996e+02   -8.50964e+01    4.43405e-06

           Step           Time
       46860000    93720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86460e+03    2.52535e+04    1.69104e+04    1.51509e+03   -4.26514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21930e+03    1.44444e+05    7.40300e+05   -4.12376e+04   -5.34862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44361e+04   -4.42418e+06    8.56838e+05   -3.56734e+06   -3.38925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.03148e+02    4.50233e+01    4.46477e-06

           Step           Time
       46865000    93730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99881e+03    2.51553e+04    1.71471e+04    1.53503e+03   -4.35911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04152e+03    1.43802e+05    7.40264e+05   -4.13245e+04   -5.35379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42798e+04   -4.43025e+06    8.56228e+05   -3.57402e+06   -3.38908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.04004e+02    2.83595e+01    4.59386e-06

           Step           Time
       46870000    93740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46761e+03    2.45932e+04    1.70949e+04    1.66140e+03   -4.26539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02064e+03    1.44178e+05    7.35072e+05   -4.12521e+04   -5.34514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47327e+04   -4.42583e+06    8.55207e+05   -3.57063e+06   -3.38884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09354e+02   -2.03291e+02   -1.63482e+01    4.55163e-06

           Step           Time
       46875000    93750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39432e+03    2.60532e+04    1.68647e+04    1.63388e+03   -4.24470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.71325e+03    1.43170e+05    7.40799e+05   -4.11979e+04   -5.34899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45967e+04   -4.42420e+06    8.60139e+05   -3.56406e+06   -3.38862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11139e+02   -2.02757e+02    7.81619e+00    4.43031e-06

           Step           Time
       46880000    93760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03863e+03    2.50341e+04    1.70313e+04    1.52210e+03   -4.10443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98749e+03    1.43318e+05    7.37702e+05   -4.11829e+04   -5.35236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48603e+04   -4.43115e+06    8.53038e+05   -3.57811e+06   -3.38844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08570e+02   -2.02610e+02   -6.98005e+01    4.49489e-06

           Step           Time
       46885000    93770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12556e+03    2.47795e+04    1.70559e+04    1.47927e+03   -4.31363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86265e+03    1.43797e+05    7.33340e+05   -4.12449e+04   -5.34241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45221e+04   -4.42601e+06    8.56454e+05   -3.56956e+06   -3.38832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09806e+02   -2.03220e+02   -1.05694e+02    4.54593e-06

           Step           Time
       46890000    93780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17072e+03    2.53945e+04    1.71261e+04    1.46894e+03   -4.30176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94672e+03    1.43841e+05    7.40075e+05   -4.12304e+04   -5.35140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44105e+04   -4.42750e+06    8.58003e+05   -3.56950e+06   -3.38802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10366e+02   -2.03077e+02    2.99149e+00    4.51241e-06

           Step           Time
       46895000    93790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22888e+03    2.52892e+04    1.70537e+04    1.57163e+03   -4.28793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94705e+03    1.43701e+05    7.39325e+05   -4.12056e+04   -5.34782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45653e+04   -4.42463e+06    8.61045e+05   -3.56359e+06   -3.38782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11466e+02   -2.02833e+02    1.46905e+01    4.40267e-06

           Step           Time
       46900000    93800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79795e+03    2.55195e+04    1.72969e+04    1.62177e+03   -4.46131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09743e+03    1.44183e+05    7.43603e+05   -4.12924e+04   -5.35531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45736e+04   -4.42737e+06    8.57797e+05   -3.56957e+06   -3.38757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10291e+02   -2.03687e+02    1.18014e+02    4.63449e-06

Writing checkpoint, step 46903500 at Tue Apr  2 17:30:13 2024


           Step           Time
       46905000    93810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13862e+03    2.54269e+04    1.70985e+04    1.57652e+03   -4.26466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87544e+03    1.43634e+05    7.40286e+05   -4.11903e+04   -5.35102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46419e+04   -4.42680e+06    8.57862e+05   -3.56894e+06   -3.38742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10315e+02   -2.02683e+02    9.16330e+00    4.42468e-06

           Step           Time
       46910000    93820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98787e+03    2.51291e+04    1.70009e+04    1.54268e+03   -4.27972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94830e+03    1.43969e+05    7.40891e+05   -4.12357e+04   -5.35210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45983e+04   -4.42755e+06    8.57860e+05   -3.56969e+06   -3.38722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10314e+02   -2.03129e+02    1.88366e+01    4.50512e-06

           Step           Time
       46915000    93830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32691e+03    2.51576e+04    1.71166e+04    1.54262e+03   -4.31158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92399e+03    1.44003e+05    7.38140e+05   -4.12588e+04   -5.34867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44533e+04   -4.42658e+06    8.57654e+05   -3.56892e+06   -3.38704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10240e+02   -2.03357e+02   -1.89349e+01    4.40771e-06

           Step           Time
       46920000    93840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22611e+03    2.56050e+04    1.71261e+04    1.44265e+03   -4.24962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05197e+03    1.43758e+05    7.35784e+05   -4.12311e+04   -5.34278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46923e+04   -4.42257e+06    8.59793e+05   -3.56278e+06   -3.38683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11013e+02   -2.03084e+02   -1.14807e+01    4.66171e-06

           Step           Time
       46925000    93850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08436e+03    2.54624e+04    1.71626e+04    1.52921e+03   -4.20505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94310e+03    1.44158e+05    7.43149e+05   -4.12276e+04   -5.35389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46190e+04   -4.42621e+06    8.56651e+05   -3.56956e+06   -3.38659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.03050e+02    5.65352e+01    4.53555e-06

           Step           Time
       46930000    93860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21620e+03    2.48420e+04    1.72634e+04    1.55461e+03   -4.27612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09620e+03    1.44046e+05    7.37065e+05   -4.12074e+04   -5.34869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48273e+04   -4.42726e+06    8.57875e+05   -3.56939e+06   -3.38644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.02851e+02   -2.65507e+01    4.72386e-06

           Step           Time
       46935000    93870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19001e+03    2.52115e+04    1.70699e+04    1.57236e+03   -4.27107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91138e+03    1.43399e+05    7.38961e+05   -4.12366e+04   -5.34817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47304e+04   -4.42563e+06    8.57959e+05   -3.56767e+06   -3.38625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.03137e+02    1.63919e+01    4.56356e-06

           Step           Time
       46940000    93880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29273e+03    2.50598e+04    1.69664e+04    1.60476e+03   -4.20090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96145e+03    1.43763e+05    7.40167e+05   -4.11854e+04   -5.34735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47369e+04   -4.42318e+06    8.53966e+05   -3.56921e+06   -3.38592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08906e+02   -2.02634e+02    7.28807e+00    4.46135e-06

           Step           Time
       46945000    93890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22532e+03    2.53072e+04    1.70153e+04    1.53261e+03   -4.24083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04223e+03    1.43630e+05    7.40164e+05   -4.11357e+04   -5.34799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48958e+04   -4.42355e+06    8.59021e+05   -3.56453e+06   -3.38584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.02146e+02   -4.24463e+00    4.68093e-06

           Step           Time
       46950000    93900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23836e+03    2.51935e+04    1.69847e+04    1.51961e+03   -4.34531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08671e+03    1.44078e+05    7.36874e+05   -4.11538e+04   -5.34390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48609e+04   -4.42257e+06    8.59201e+05   -3.56337e+06   -3.38557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10799e+02   -2.02323e+02   -2.74555e+01    4.57476e-06

           Step           Time
       46955000    93910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00884e+03    2.51888e+04    1.71432e+04    1.55379e+03   -4.42590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01286e+03    1.43690e+05    7.42351e+05   -4.12754e+04   -5.35535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45496e+04   -4.42956e+06    8.55450e+05   -3.57411e+06   -3.38539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09442e+02   -2.03520e+02    5.30730e+01    4.40169e-06

           Step           Time
       46960000    93920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26389e+03    2.51625e+04    1.68662e+04    1.54703e+03   -4.09813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99450e+03    1.44045e+05    7.43643e+05   -4.12856e+04   -5.35621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45061e+04   -4.42857e+06    8.55515e+05   -3.57305e+06   -3.38516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09466e+02   -2.03621e+02    8.54038e+01    4.58721e-06

           Step           Time
       46965000    93930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16435e+03    2.52004e+04    1.69753e+04    1.53561e+03   -4.30264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00339e+03    1.43812e+05    7.38450e+05   -4.11644e+04   -5.34852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46504e+04   -4.42620e+06    8.57760e+05   -3.56844e+06   -3.38498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.02428e+02   -3.02125e+01    4.51579e-06

           Step           Time
       46970000    93940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12248e+03    2.49549e+04    1.69095e+04    1.56644e+03   -4.32663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03609e+03    1.44018e+05    7.36757e+05   -4.11917e+04   -5.34285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47036e+04   -4.42230e+06    8.57937e+05   -3.56436e+06   -3.38480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10342e+02   -2.02696e+02   -2.32379e+01    4.61411e-06

           Step           Time
       46975000    93950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20692e+03    2.51121e+04    1.71831e+04    1.50409e+03   -4.20637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09981e+03    1.43214e+05    7.35044e+05   -4.11740e+04   -5.34224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47684e+04   -4.42348e+06    8.59020e+05   -3.56447e+06   -3.38459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10734e+02   -2.02523e+02   -5.89842e+01    4.45747e-06

           Step           Time
       46980000    93960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97330e+03    2.49436e+04    1.70481e+04    1.51628e+03   -4.28289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03395e+03    1.43966e+05    7.39347e+05   -4.12066e+04   -5.35300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43379e+04   -4.43032e+06    8.56095e+05   -3.57423e+06   -3.38440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09676e+02   -2.02843e+02   -1.40719e+01    4.57214e-06

           Step           Time
       46985000    93970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26448e+03    2.50925e+04    1.70232e+04    1.64884e+03   -4.20444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95100e+03    1.43914e+05    7.39073e+05   -4.12489e+04   -5.34886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45862e+04   -4.42576e+06    8.54750e+05   -3.57101e+06   -3.38411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09189e+02   -2.03259e+02    9.26280e+00    4.49193e-06

           Step           Time
       46990000    93980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99179e+03    2.53072e+04    1.71347e+04    1.47869e+03   -4.24254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92520e+03    1.44274e+05    7.42270e+05   -4.12296e+04   -5.35282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46131e+04   -4.42630e+06    8.58253e+05   -3.56805e+06   -3.38394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10456e+02   -2.03069e+02    7.00286e+01    4.61025e-06

           Step           Time
       46995000    93990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30184e+03    2.49928e+04    1.68739e+04    1.46291e+03   -4.22391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95627e+03    1.44224e+05    7.40695e+05   -4.12822e+04   -5.35425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44228e+04   -4.42983e+06    8.55615e+05   -3.57421e+06   -3.38379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.03587e+02    4.12636e+01    4.54001e-06

           Step           Time
       47000000    94000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29103e+03    2.52424e+04    1.69274e+04    1.58110e+03   -4.19903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92221e+03    1.44638e+05    7.35216e+05   -4.12669e+04   -5.34556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43013e+04   -4.42591e+06    8.57171e+05   -3.56874e+06   -3.38355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.03436e+02   -5.04277e+01    4.62247e-06

           Step           Time
       47005000    94010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37100e+03    2.53803e+04    1.69745e+04    1.53844e+03   -4.37427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91974e+03    1.44183e+05    7.40291e+05   -4.11917e+04   -5.34804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46271e+04   -4.42332e+06    8.57991e+05   -3.56533e+06   -3.38340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10362e+02   -2.02697e+02    2.71814e+01    4.54548e-06

           Step           Time
       47010000    94020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39170e+03    2.47894e+04    1.70720e+04    1.47446e+03   -4.35169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84714e+03    1.44259e+05    7.39923e+05   -4.12551e+04   -5.35007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46491e+04   -4.42627e+06    8.57008e+05   -3.56926e+06   -3.38315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.03320e+02   -3.38094e+00    4.34799e-06

           Step           Time
       47015000    94030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20800e+03    2.51534e+04    1.70960e+04    1.58749e+03   -4.21451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05592e+03    1.44471e+05    7.38899e+05   -4.11838e+04   -5.34816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44872e+04   -4.42460e+06    8.59760e+05   -3.56484e+06   -3.38299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11002e+02   -2.02619e+02   -1.56961e+01    4.69764e-06

           Step           Time
       47020000    94040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92150e+03    2.51562e+04    1.69798e+04    1.55322e+03   -4.28734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01845e+03    1.44522e+05    7.38683e+05   -4.12327e+04   -5.35071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47386e+04   -4.42766e+06    8.57537e+05   -3.57012e+06   -3.38279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.03099e+02   -9.35501e-01    4.45756e-06

           Step           Time
       47025000    94050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16701e+03    2.52311e+04    1.70790e+04    1.53065e+03   -4.22096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01471e+03    1.44139e+05    7.44158e+05   -4.12532e+04   -5.35680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46967e+04   -4.42826e+06    8.56679e+05   -3.57158e+06   -3.38258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.03301e+02    7.15581e+01    4.45725e-06

           Step           Time
       47030000    94060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35390e+03    2.50277e+04    1.71715e+04    1.47893e+03   -4.21118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92239e+03    1.44369e+05    7.36702e+05   -4.12151e+04   -5.34472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50029e+04   -4.42312e+06    8.58292e+05   -3.56483e+06   -3.38234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.02926e+02   -4.90357e+01    4.60760e-06

           Step           Time
       47035000    94070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04633e+03    2.48395e+04    1.70996e+04    1.60750e+03   -4.28033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90196e+03    1.44696e+05    7.37768e+05   -4.12179e+04   -5.34852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46660e+04   -4.42639e+06    8.56851e+05   -3.56954e+06   -3.38221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09949e+02   -2.02954e+02   -5.14893e+01    4.57073e-06

           Step           Time
       47040000    94080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.74828e+03    2.56307e+04    1.70202e+04    1.54508e+03   -4.33283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98203e+03    1.44553e+05    7.40240e+05   -4.11695e+04   -5.35196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46401e+04   -4.42710e+06    8.56402e+05   -3.57070e+06   -3.38195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09787e+02   -2.02478e+02    1.09328e+01    4.51362e-06

           Step           Time
       47045000    94090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94180e+03    2.52490e+04    1.69652e+04    1.46534e+03   -4.18983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01253e+03    1.43774e+05    7.42705e+05   -4.12432e+04   -5.35380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44648e+04   -4.42766e+06    8.57898e+05   -3.56976e+06   -3.38178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.03202e+02    6.64370e+01    4.50658e-06

           Step           Time
       47050000    94100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21023e+03    2.54549e+04    1.69298e+04    1.41529e+03   -4.30244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96424e+03    1.44224e+05    7.39127e+05   -4.12250e+04   -5.35097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47219e+04   -4.42745e+06    8.60917e+05   -3.56653e+06   -3.38160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11420e+02   -2.03024e+02   -2.36188e+00    4.51108e-06

           Step           Time
       47055000    94110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14152e+03    2.53056e+04    1.71429e+04    1.66912e+03   -4.27185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82179e+03    1.44085e+05    7.37759e+05   -4.11999e+04   -5.34880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43991e+04   -4.42694e+06    8.55267e+05   -3.57168e+06   -3.38142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09376e+02   -2.02777e+02   -4.30621e+01    4.55587e-06

           Step           Time
       47060000    94120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49879e+03    2.50508e+04    1.70747e+04    1.51838e+03   -4.19738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95603e+03    1.43872e+05    7.41763e+05   -4.12242e+04   -5.34989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45710e+04   -4.42401e+06    8.56652e+05   -3.56736e+06   -3.38122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09877e+02   -2.03016e+02    1.63286e+01    4.65348e-06

           Step           Time
       47065000    94130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19167e+03    2.54511e+04    1.70997e+04    1.53996e+03   -4.25903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97761e+03    1.44020e+05    7.40613e+05   -4.12077e+04   -5.35038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46959e+04   -4.42526e+06    8.54855e+05   -3.57040e+06   -3.38096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09227e+02   -2.02853e+02    3.76079e+01    4.48609e-06

           Step           Time
       47070000    94140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06870e+03    2.49328e+04    1.69927e+04    1.59676e+03   -4.27625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04762e+03    1.44039e+05    7.36166e+05   -4.12486e+04   -5.34112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45637e+04   -4.42124e+06    8.55248e+05   -3.56599e+06   -3.38080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09369e+02   -2.03256e+02   -8.11690e+00    4.58447e-06

           Step           Time
       47075000    94150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15137e+03    2.54108e+04    1.70605e+04    1.50404e+03   -4.11960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03311e+03    1.43679e+05    7.42201e+05   -4.11710e+04   -5.35300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49275e+04   -4.42632e+06    8.56525e+05   -3.56980e+06   -3.38056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09831e+02   -2.02493e+02    5.72169e+01    4.39190e-06

           Step           Time
       47080000    94160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31006e+03    2.50068e+04    1.71039e+04    1.58343e+03   -4.22079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01952e+03    1.43871e+05    7.41060e+05   -4.12255e+04   -5.35001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47281e+04   -4.42478e+06    8.56108e+05   -3.56867e+06   -3.38041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09680e+02   -2.03028e+02    3.38196e+01    4.59249e-06

           Step           Time
       47085000    94170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21130e+03    2.53517e+04    1.71711e+04    1.57481e+03   -4.37820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99776e+03    1.43827e+05    7.33396e+05   -4.12609e+04   -5.33872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46452e+04   -4.42118e+06    8.59105e+05   -3.56208e+06   -3.38015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10765e+02   -2.03377e+02   -3.25897e+01    4.48621e-06

           Step           Time
       47090000    94180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23414e+03    2.53814e+04    1.72226e+04    1.52149e+03   -4.47888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81491e+03    1.43569e+05    7.34777e+05   -4.11707e+04   -5.34308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48674e+04   -4.42434e+06    8.56408e+05   -3.56793e+06   -3.37994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09789e+02   -2.02490e+02   -9.18318e+01    4.52131e-06

           Step           Time
       47095000    94190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19578e+03    2.50704e+04    1.70717e+04    1.56171e+03   -4.39807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00504e+03    1.43640e+05    7.39077e+05   -4.11967e+04   -5.35023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47454e+04   -4.42746e+06    8.59855e+05   -3.56760e+06   -3.37974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11036e+02   -2.02745e+02   -1.61028e+01    4.55187e-06

           Step           Time
       47100000    94200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21174e+03    2.48975e+04    1.70209e+04    1.61590e+03   -4.24552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10011e+03    1.44024e+05    7.34469e+05   -4.12145e+04   -5.34192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46946e+04   -4.42334e+06    8.55944e+05   -3.56740e+06   -3.37955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09621e+02   -2.02921e+02   -5.81786e+01    4.47483e-06

           Step           Time
       47105000    94210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19216e+03    2.51312e+04    1.71719e+04    1.69519e+03   -4.32962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00538e+03    1.44098e+05    7.34404e+05   -4.12648e+04   -5.34537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44089e+04   -4.42685e+06    8.58562e+05   -3.56829e+06   -3.37931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10568e+02   -2.03415e+02   -5.39446e+01    4.51077e-06

           Step           Time
       47110000    94220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22706e+03    2.52594e+04    1.71238e+04    1.59070e+03   -4.36827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13382e+03    1.43748e+05    7.41208e+05   -4.12528e+04   -5.34848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46574e+04   -4.42315e+06    8.55956e+05   -3.56719e+06   -3.37914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09625e+02   -2.03297e+02    9.82278e+01    4.56132e-06

           Step           Time
       47115000    94230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83849e+03    2.53795e+04    1.72647e+04    1.56083e+03   -4.41978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91720e+03    1.44089e+05    7.34119e+05   -4.12730e+04   -5.34644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48473e+04   -4.42811e+06    8.58952e+05   -3.56916e+06   -3.37897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10709e+02   -2.03496e+02   -6.13208e+01    4.62801e-06

Writing checkpoint, step 47116800 at Tue Apr  2 17:45:13 2024


           Step           Time
       47120000    94240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13248e+03    2.47215e+04    1.72564e+04    1.58100e+03   -4.26690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01781e+03    1.44458e+05    7.37488e+05   -4.12396e+04   -5.34697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46200e+04   -4.42520e+06    8.55808e+05   -3.56939e+06   -3.37872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09572e+02   -2.03167e+02   -6.27345e+00    4.55359e-06

           Step           Time
       47125000    94250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37450e+03    2.52986e+04    1.70546e+04    1.61776e+03   -4.34480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86280e+03    1.43777e+05    7.41344e+05   -4.12384e+04   -5.35055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45642e+04   -4.42524e+06    8.57569e+05   -3.56767e+06   -3.37852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10209e+02   -2.03156e+02    2.45173e+01    4.57213e-06

           Step           Time
       47130000    94260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00138e+03    2.51423e+04    1.70979e+04    1.64596e+03   -4.43011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09843e+03    1.43900e+05    7.42193e+05   -4.11969e+04   -5.35211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45355e+04   -4.42613e+06    8.59061e+05   -3.56707e+06   -3.37838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10749e+02   -2.02747e+02    5.75944e+01    4.63969e-06

           Step           Time
       47135000    94270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25015e+03    2.55603e+04    1.69817e+04    1.56307e+03   -4.28469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89943e+03    1.43557e+05    7.41398e+05   -4.12342e+04   -5.35180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47609e+04   -4.42635e+06    8.57905e+05   -3.56845e+06   -3.37809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10330e+02   -2.03114e+02    1.30673e+01    4.50292e-06

           Step           Time
       47140000    94280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94371e+03    2.52092e+04    1.68745e+04    1.55058e+03   -4.38753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99748e+03    1.43823e+05    7.35565e+05   -4.12673e+04   -5.34870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45987e+04   -4.42979e+06    8.54795e+05   -3.57500e+06   -3.37791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09206e+02   -2.03441e+02   -5.58733e+01    4.57294e-06

           Step           Time
       47145000    94290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14471e+03    2.52989e+04    1.69594e+04    1.45337e+03   -4.37181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15316e+03    1.44200e+05    7.40037e+05   -4.11200e+04   -5.34775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46294e+04   -4.42337e+06    8.56070e+05   -3.56730e+06   -3.37770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09667e+02   -2.01992e+02   -1.35740e+01    4.52529e-06

           Step           Time
       47150000    94300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28873e+03    2.47378e+04    1.70203e+04    1.47215e+03   -4.25590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81610e+03    1.43756e+05    7.39295e+05   -4.11813e+04   -5.35014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44556e+04   -4.42774e+06    8.56036e+05   -3.57170e+06   -3.37758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.02594e+02   -2.71915e+01    4.39621e-06

           Step           Time
       47155000    94310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96075e+03    2.48145e+04    1.69688e+04    1.60409e+03   -4.28823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82977e+03    1.44352e+05    7.41352e+05   -4.12665e+04   -5.35483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48571e+04   -4.42964e+06    8.56269e+05   -3.57338e+06   -3.37736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09739e+02   -2.03432e+02    1.49370e+01    4.49539e-06

           Step           Time
       47160000    94320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05370e+03    2.54624e+04    1.70569e+04    1.54260e+03   -4.31800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90283e+03    1.44041e+05    7.40964e+05   -4.12522e+04   -5.35328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46463e+04   -4.42818e+06    8.56151e+05   -3.57203e+06   -3.37712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09696e+02   -2.03292e+02    3.10437e+00    4.59569e-06

           Step           Time
       47165000    94330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04035e+03    2.55756e+04    1.71169e+04    1.65666e+03   -4.31177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91923e+03    1.43779e+05    7.38644e+05   -4.12577e+04   -5.35056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44160e+04   -4.42798e+06    8.55110e+05   -3.57287e+06   -3.37693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09319e+02   -2.03346e+02   -2.16368e+01    4.53260e-06

           Step           Time
       47170000    94340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09221e+03    2.55133e+04    1.71028e+04    1.58120e+03   -4.44715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13909e+03    1.44141e+05    7.41163e+05   -4.12438e+04   -5.35094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45674e+04   -4.42533e+06    8.56934e+05   -3.56839e+06   -3.37674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09979e+02   -2.03208e+02    6.11605e+01    4.56155e-06

           Step           Time
       47175000    94350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24642e+03    2.54236e+04    1.71215e+04    1.48153e+03   -4.30714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05467e+03    1.43826e+05    7.38214e+05   -4.12060e+04   -5.34946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45290e+04   -4.42708e+06    8.57110e+05   -3.56997e+06   -3.37659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.02836e+02   -9.06114e+00    4.61801e-06

           Step           Time
       47180000    94360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05750e+03    2.49476e+04    1.71014e+04    1.50717e+03   -4.26399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86403e+03    1.43870e+05    7.41300e+05   -4.11761e+04   -5.34925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44723e+04   -4.42457e+06    8.59747e+05   -3.56482e+06   -3.37644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10997e+02   -2.02543e+02    4.18987e+01    4.67286e-06

           Step           Time
       47185000    94370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23178e+03    2.57133e+04    1.72378e+04    1.57560e+03   -4.39339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96186e+03    1.43886e+05    7.39661e+05   -4.11922e+04   -5.34991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48062e+04   -4.42542e+06    8.56885e+05   -3.56854e+06   -3.37617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09961e+02   -2.02701e+02    8.81007e+00    4.57394e-06

           Step           Time
       47190000    94380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05477e+03    2.48626e+04    1.72651e+04    1.54087e+03   -4.36404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11598e+03    1.44620e+05    7.36178e+05   -4.12742e+04   -5.34904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45542e+04   -4.42849e+06    8.57111e+05   -3.57138e+06   -3.37595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.03508e+02   -2.16045e+01    4.48539e-06

           Step           Time
       47195000    94390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15689e+03    2.53364e+04    1.71908e+04    1.54812e+03   -4.40380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89724e+03    1.44024e+05    7.36258e+05   -4.11726e+04   -5.34370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48534e+04   -4.42301e+06    8.57038e+05   -3.56598e+06   -3.37582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10017e+02   -2.02508e+02   -3.35050e+01    4.52490e-06

           Step           Time
       47200000    94400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17680e+03    2.53444e+04    1.70272e+04    1.59697e+03   -4.44236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94852e+03    1.44254e+05    7.39340e+05   -4.12186e+04   -5.34850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45652e+04   -4.42490e+06    8.56198e+05   -3.56871e+06   -3.37561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.02960e+02    1.66510e+00    4.49508e-06

           Step           Time
       47205000    94410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11719e+03    2.54157e+04    1.69376e+04    1.62008e+03   -4.41288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04349e+03    1.44458e+05    7.42160e+05   -4.11992e+04   -5.34861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45441e+04   -4.42193e+06    8.56292e+05   -3.56564e+06   -3.37539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09747e+02   -2.02770e+02    6.28492e+01    4.69482e-06

           Step           Time
       47210000    94420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37901e+03    2.52266e+04    1.71511e+04    1.67219e+03   -4.35235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88769e+03    1.44283e+05    7.36121e+05   -4.12523e+04   -5.34597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47391e+04   -4.42511e+06    8.56452e+05   -3.56866e+06   -3.37517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09805e+02   -2.03293e+02   -3.55686e+01    4.46133e-06

           Step           Time
       47215000    94430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95486e+03    2.49780e+04    1.71806e+04    1.53240e+03   -4.35844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02126e+03    1.44278e+05    7.37592e+05   -4.11891e+04   -5.34792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47940e+04   -4.42614e+06    8.54108e+05   -3.57203e+06   -3.37497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08957e+02   -2.02671e+02   -1.06541e+01    4.59760e-06

           Step           Time
       47220000    94440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90299e+03    2.48735e+04    1.71647e+04    1.59755e+03   -4.26156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14269e+03    1.44675e+05    7.35283e+05   -4.12399e+04   -5.34559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45360e+04   -4.42591e+06    8.55482e+05   -3.57043e+06   -3.37483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09454e+02   -2.03170e+02   -4.43300e+01    4.48502e-06

           Step           Time
       47225000    94450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47190e+03    2.51026e+04    1.72516e+04    1.55780e+03   -4.37629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06406e+03    1.44014e+05    7.36167e+05   -4.12101e+04   -5.34262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44916e+04   -4.42209e+06    8.57886e+05   -3.56421e+06   -3.37461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10324e+02   -2.02877e+02   -2.67491e+01    4.63493e-06

           Step           Time
       47230000    94460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09254e+03    2.55075e+04    1.68899e+04    1.51852e+03   -4.32912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96654e+03    1.44802e+05    7.38519e+05   -4.11931e+04   -5.34859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44766e+04   -4.42534e+06    8.58510e+05   -3.56683e+06   -3.37439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.02710e+02   -1.35898e+01    4.70226e-06

           Step           Time
       47235000    94470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20065e+03    2.54207e+04    1.70908e+04    1.64419e+03   -4.36518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94482e+03    1.43931e+05    7.41281e+05   -4.12587e+04   -5.35133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44384e+04   -4.42601e+06    8.58349e+05   -3.56766e+06   -3.37417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10491e+02   -2.03356e+02    4.34079e+01    4.68405e-06

           Step           Time
       47240000    94480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31761e+03    2.51443e+04    1.74809e+04    1.51361e+03   -4.46176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91626e+03    1.44669e+05    7.36236e+05   -4.12134e+04   -5.34461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44988e+04   -4.42351e+06    8.58116e+05   -3.56539e+06   -3.37398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.02909e+02   -4.31180e+01    4.65099e-06

           Step           Time
       47245000    94490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26296e+03    2.55723e+04    1.73547e+04    1.57695e+03   -4.40332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96990e+03    1.44370e+05    7.40874e+05   -4.12281e+04   -5.35202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45929e+04   -4.42608e+06    8.58368e+05   -3.56771e+06   -3.37374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10498e+02   -2.03054e+02    8.24661e-01    4.37594e-06

           Step           Time
       47250000    94500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24993e+03    2.56200e+04    1.70657e+04    1.59624e+03   -4.47164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87850e+03    1.44003e+05    7.39148e+05   -4.12193e+04   -5.34843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45659e+04   -4.42499e+06    8.58896e+05   -3.56610e+06   -3.37360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10689e+02   -2.02968e+02    1.17320e+01    4.55853e-06

           Step           Time
       47255000    94510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11161e+03    2.55098e+04    1.72732e+04    1.56206e+03   -4.43881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89608e+03    1.44397e+05    7.37906e+05   -4.12319e+04   -5.34486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46179e+04   -4.42226e+06    8.58290e+05   -3.56397e+06   -3.37335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10470e+02   -2.03092e+02    1.82616e+01    4.52573e-06

           Step           Time
       47260000    94520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11564e+03    2.54388e+04    1.70925e+04    1.49665e+03   -4.34546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90831e+03    1.43837e+05    7.37774e+05   -4.12423e+04   -5.34713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43711e+04   -4.42569e+06    8.56566e+05   -3.56912e+06   -3.37309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09846e+02   -2.03194e+02    7.23364e+00    4.56903e-06

           Step           Time
       47265000    94530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94859e+03    2.57510e+04    1.71629e+04    1.58201e+03   -4.33432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01153e+03    1.44110e+05    7.39221e+05   -4.12313e+04   -5.34785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46452e+04   -4.42399e+06    8.54236e+05   -3.56975e+06   -3.37288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09003e+02   -2.03086e+02    4.11752e+00    4.56926e-06

           Step           Time
       47270000    94540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12665e+03    2.51481e+04    1.72657e+04    1.52521e+03   -4.46376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94297e+03    1.44453e+05    7.36426e+05   -4.12219e+04   -5.34693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45321e+04   -4.42620e+06    8.59396e+05   -3.56680e+06   -3.37272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10870e+02   -2.02993e+02   -4.87213e+01    4.49539e-06

           Step           Time
       47275000    94550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25544e+03    2.49654e+04    1.71725e+04    1.54169e+03   -4.37283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01520e+03    1.44240e+05    7.38646e+05   -4.11686e+04   -5.34704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45740e+04   -4.42417e+06    8.56693e+05   -3.56748e+06   -3.37248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09892e+02   -2.02469e+02   -3.15542e+01    4.53021e-06

           Step           Time
       47280000    94560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05915e+03    2.51346e+04    1.71370e+04    1.65755e+03   -4.40504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96162e+03    1.44224e+05    7.38200e+05   -4.12137e+04   -5.35078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47361e+04   -4.42829e+06    8.54310e+05   -3.57398e+06   -3.37227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09030e+02   -2.02912e+02   -3.97984e+01    4.58834e-06

           Step           Time
       47285000    94570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23914e+03    2.55109e+04    1.72378e+04    1.63331e+03   -4.25598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00584e+03    1.44157e+05    7.40341e+05   -4.11939e+04   -5.34871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45778e+04   -4.42346e+06    8.57546e+05   -3.56591e+06   -3.37207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10201e+02   -2.02718e+02    2.71665e+01    4.46310e-06

           Step           Time
       47290000    94580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39689e+03    2.56907e+04    1.72846e+04    1.54790e+03   -4.27036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93032e+03    1.44374e+05    7.42199e+05   -4.12326e+04   -5.35096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49104e+04   -4.42313e+06    8.55782e+05   -3.56735e+06   -3.37181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09562e+02   -2.03098e+02    7.39189e+01    4.49787e-06

           Step           Time
       47295000    94590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83172e+03    2.51759e+04    1.69761e+04    1.52738e+03   -4.23677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03734e+03    1.44482e+05    7.41688e+05   -4.12761e+04   -5.35318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46919e+04   -4.42728e+06    8.53536e+05   -3.57374e+06   -3.37165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08750e+02   -2.03527e+02    6.45697e+01    4.55691e-06

           Step           Time
       47300000    94600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19888e+03    2.54709e+04    1.70559e+04    1.54544e+03   -4.41200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89206e+03    1.44221e+05    7.39683e+05   -4.11968e+04   -5.35019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47135e+04   -4.42602e+06    8.56694e+05   -3.56933e+06   -3.37146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09893e+02   -2.02746e+02   -3.92879e+00    4.69501e-06

           Step           Time
       47305000    94610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09612e+03    2.51881e+04    1.71239e+04    1.49408e+03   -4.39146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81246e+03    1.44170e+05    7.36994e+05   -4.12379e+04   -5.34811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44463e+04   -4.42742e+06    8.56354e+05   -3.57106e+06   -3.37132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09770e+02   -2.03151e+02   -6.56001e+01    4.47739e-06

           Step           Time
       47310000    94620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25477e+03    2.49770e+04    1.71042e+04    1.56958e+03   -4.41363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02199e+03    1.44103e+05    7.34908e+05   -4.12803e+04   -5.34305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45867e+04   -4.42422e+06    8.55053e+05   -3.56916e+06   -3.37106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09299e+02   -2.03568e+02   -2.09176e+01    4.44838e-06

           Step           Time
       47315000    94630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35423e+03    2.51328e+04    1.69752e+04    1.53125e+03   -4.31540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03699e+03    1.43914e+05    7.41106e+05   -4.12382e+04   -5.35048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44839e+04   -4.42550e+06    8.51856e+05   -3.57364e+06   -3.37083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08142e+02   -2.03153e+02    5.57626e+01    4.64247e-06

           Step           Time
       47320000    94640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.78422e+03    2.50981e+04    1.71139e+04    1.56987e+03   -4.31336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90769e+03    1.44272e+05    7.37999e+05   -4.12299e+04   -5.35043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43508e+04   -4.42888e+06    8.59997e+05   -3.56888e+06   -3.37065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11087e+02   -2.03072e+02   -6.66045e+00    4.57815e-06

           Step           Time
       47325000    94650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37832e+03    2.52457e+04    1.72389e+04    1.54116e+03   -4.38196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01289e+03    1.43732e+05    7.37043e+05   -4.12347e+04   -5.34560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44261e+04   -4.42460e+06    8.55101e+05   -3.56950e+06   -3.37038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09316e+02   -2.03119e+02   -2.89083e+01    4.49132e-06

           Step           Time
       47330000    94660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23437e+03    2.53904e+04    1.68701e+04    1.44644e+03   -4.34566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96431e+03    1.44072e+05    7.38253e+05   -4.12147e+04   -5.34827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46710e+04   -4.42592e+06    8.55497e+05   -3.57043e+06   -3.37022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09459e+02   -2.02922e+02   -2.44981e+01    4.59240e-06

Writing checkpoint, step 47334200 at Tue Apr  2 18:00:13 2024


           Step           Time
       47335000    94670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91184e+03    2.50238e+04    1.70952e+04    1.62198e+03   -4.27642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05933e+03    1.44940e+05    7.42500e+05   -4.11928e+04   -5.35103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45923e+04   -4.42375e+06    8.57197e+05   -3.56656e+06   -3.37002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10074e+02   -2.02707e+02    6.65979e+01    4.51969e-06

           Step           Time
       47340000    94680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16349e+03    2.50999e+04    1.71222e+04    1.59159e+03   -4.36476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93012e+03    1.44296e+05    7.38672e+05   -4.12332e+04   -5.34838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46931e+04   -4.42541e+06    8.57256e+05   -3.56815e+06   -3.36986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10096e+02   -2.03104e+02   -1.73855e+01    4.44237e-06

           Step           Time
       47345000    94690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88069e+03    2.48291e+04    1.69760e+04    1.49347e+03   -4.36706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03272e+03    1.44009e+05    7.38960e+05   -4.12513e+04   -5.35128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44113e+04   -4.42930e+06    8.55349e+05   -3.57395e+06   -3.36964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09406e+02   -2.03282e+02   -1.25455e+00    4.55389e-06

           Step           Time
       47350000    94700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11958e+03    2.51227e+04    1.71604e+04    1.58378e+03   -4.26697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84009e+03    1.43780e+05    7.34269e+05   -4.11934e+04   -5.34279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45265e+04   -4.42485e+06    8.55179e+05   -3.56967e+06   -3.36946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09345e+02   -2.02713e+02   -7.76151e+01    4.55811e-06

           Step           Time
       47355000    94710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25023e+03    2.53034e+04    1.70871e+04    1.63140e+03   -4.33821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95827e+03    1.43624e+05    7.41153e+05   -4.12365e+04   -5.35442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46270e+04   -4.42936e+06    8.59414e+05   -3.56994e+06   -3.36919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10876e+02   -2.03137e+02    1.65988e+01    4.59418e-06

           Step           Time
       47360000    94720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43829e+03    2.51929e+04    1.70996e+04    1.63071e+03   -4.27010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94830e+03    1.43934e+05    7.41538e+05   -4.12756e+04   -5.35537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45381e+04   -4.42959e+06    8.58813e+05   -3.57078e+06   -3.36903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10659e+02   -2.03521e+02    7.00560e+00    4.63591e-06

           Step           Time
       47365000    94730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39067e+03    2.53539e+04    1.70968e+04    1.63625e+03   -4.41769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93416e+03    1.44177e+05    7.36892e+05   -4.12442e+04   -5.34606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47904e+04   -4.42445e+06    8.57052e+05   -3.56740e+06   -3.36878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.03212e+02   -3.26135e+01    4.61371e-06

           Step           Time
       47370000    94740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29391e+03    2.51113e+04    1.72598e+04    1.60100e+03   -4.47520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94394e+03    1.44517e+05    7.42732e+05   -4.12819e+04   -5.35410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46367e+04   -4.42676e+06    8.55744e+05   -3.57102e+06   -3.36859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09549e+02   -2.03584e+02    6.73277e+01    4.71923e-06

           Step           Time
       47375000    94750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35491e+03    2.51629e+04    1.70616e+04    1.54202e+03   -4.39686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96591e+03    1.44200e+05    7.36442e+05   -4.12220e+04   -5.34456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45778e+04   -4.42387e+06    8.54482e+05   -3.56939e+06   -3.36839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09092e+02   -2.02994e+02   -5.00926e+01    4.48794e-06

           Step           Time
       47380000    94760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04255e+03    2.55067e+04    1.73228e+04    1.60777e+03   -4.21270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10199e+03    1.44002e+05    7.38496e+05   -4.11891e+04   -5.34345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46523e+04   -4.42012e+06    8.54639e+05   -3.56548e+06   -3.36814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09149e+02   -2.02671e+02    3.15770e+01    4.65645e-06

           Step           Time
       47385000    94770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38464e+03    2.55544e+04    1.71292e+04    1.53771e+03   -4.38976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87837e+03    1.43902e+05    7.42559e+05   -4.12210e+04   -5.35388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45768e+04   -4.42697e+06    8.58490e+05   -3.56848e+06   -3.36798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.02985e+02    4.48665e+01    4.54114e-06

           Step           Time
       47390000    94780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43284e+03    2.55869e+04    1.70865e+04    1.46475e+03   -4.29853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89634e+03    1.44539e+05    7.41356e+05   -4.11708e+04   -5.35413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45099e+04   -4.42772e+06    8.59708e+05   -3.56802e+06   -3.36776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10983e+02   -2.02491e+02    1.23957e+01    4.60806e-06

           Step           Time
       47395000    94790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35650e+03    2.53974e+04    1.70766e+04    1.49062e+03   -4.35381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.76205e+03    1.44225e+05    7.37745e+05   -4.12044e+04   -5.34550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46346e+04   -4.42337e+06    8.58772e+05   -3.56459e+06   -3.36763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10644e+02   -2.02822e+02   -4.76002e+01    4.44025e-06

           Step           Time
       47400000    94800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07998e+03    2.48095e+04    1.70359e+04    1.59281e+03   -4.21119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05455e+03    1.44948e+05    7.36405e+05   -4.11940e+04   -5.34524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46207e+04   -4.42410e+06    8.57231e+05   -3.56687e+06   -3.36743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10087e+02   -2.02719e+02   -3.47523e+01    4.50955e-06

           Step           Time
       47405000    94810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06169e+03    2.53335e+04    1.72899e+04    1.56729e+03   -4.27922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92972e+03    1.44284e+05    7.38984e+05   -4.11743e+04   -5.34743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46109e+04   -4.42383e+06    8.57251e+05   -3.56657e+06   -3.36718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10094e+02   -2.02525e+02   -1.03886e+01    4.59319e-06

           Step           Time
       47410000    94820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07319e+03    2.48792e+04    1.70974e+04    1.58610e+03   -4.27412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01311e+03    1.44550e+05    7.41111e+05   -4.12452e+04   -5.35419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45488e+04   -4.42885e+06    8.54061e+05   -3.57479e+06   -3.36698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08940e+02   -2.03222e+02   -2.88344e+00    4.58702e-06

           Step           Time
       47415000    94830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11155e+03    2.53614e+04    1.70688e+04    1.54054e+03   -4.29154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87381e+03    1.44222e+05    7.38785e+05   -4.12144e+04   -5.34550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48642e+04   -4.42218e+06    8.59089e+05   -3.56309e+06   -3.36684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10759e+02   -2.02919e+02    1.00985e+01    4.47620e-06

           Step           Time
       47420000    94840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40362e+03    2.51915e+04    1.71485e+04    1.55682e+03   -4.36337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99669e+03    1.44360e+05    7.38706e+05   -4.12351e+04   -5.35060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47184e+04   -4.42712e+06    8.58028e+05   -3.56909e+06   -3.36663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10375e+02   -2.03123e+02   -5.14714e+01    4.47347e-06

           Step           Time
       47425000    94850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33241e+03    2.50189e+04    1.72724e+04    1.59077e+03   -4.41893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87808e+03    1.44158e+05    7.36599e+05   -4.11855e+04   -5.34677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48360e+04   -4.42569e+06    8.57603e+05   -3.56808e+06   -3.36643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.02635e+02   -8.14180e+01    4.51279e-06

           Step           Time
       47430000    94860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38754e+03    2.52950e+04    1.71874e+04    1.54913e+03   -4.41704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04127e+03    1.44268e+05    7.36767e+05   -4.12158e+04   -5.34298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44630e+04   -4.42165e+06    8.57881e+05   -3.56377e+06   -3.36620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.02933e+02    2.34683e+00    4.62140e-06

           Step           Time
       47435000    94870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21082e+03    2.52204e+04    1.70759e+04    1.53276e+03   -4.34925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93790e+03    1.44222e+05    7.38706e+05   -4.13182e+04   -5.34861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47189e+04   -4.42565e+06    8.56940e+05   -3.56871e+06   -3.36601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.03941e+02    2.91335e+01    4.61567e-06

           Step           Time
       47440000    94880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45958e+03    2.52605e+04    1.70889e+04    1.55099e+03   -4.32715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05813e+03    1.44080e+05    7.37083e+05   -4.11772e+04   -5.34134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47253e+04   -4.41953e+06    8.57817e+05   -3.56172e+06   -3.36579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10299e+02   -2.02554e+02   -1.13058e+01    4.50914e-06

           Step           Time
       47445000    94890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27408e+03    2.51887e+04    1.72454e+04    1.51128e+03   -4.22138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86787e+03    1.44744e+05    7.43186e+05   -4.12847e+04   -5.35418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47111e+04   -4.42596e+06    8.54428e+05   -3.57153e+06   -3.36553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09073e+02   -2.03611e+02    7.57025e+01    4.49524e-06

           Step           Time
       47450000    94900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42486e+03    2.56202e+04    1.70288e+04    1.59417e+03   -4.38485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.77859e+03    1.44286e+05    7.40422e+05   -4.12278e+04   -5.34882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45624e+04   -4.42372e+06    8.56943e+05   -3.56678e+06   -3.36535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.03051e+02    1.51178e+01    4.46117e-06

           Step           Time
       47455000    94910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92881e+03    2.54995e+04    1.68867e+04    1.58360e+03   -4.16052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92070e+03    1.44263e+05    7.34190e+05   -4.11882e+04   -5.34630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46424e+04   -4.42773e+06    8.54822e+05   -3.57291e+06   -3.36514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09215e+02   -2.02662e+02   -9.12152e+01    4.40039e-06

           Step           Time
       47460000    94920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09450e+03    2.49878e+04    1.72984e+04    1.51290e+03   -4.38929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08146e+03    1.44321e+05    7.45235e+05   -4.12055e+04   -5.35820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45949e+04   -4.42867e+06    8.55015e+05   -3.57365e+06   -3.36488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.02832e+02    6.15310e+01    4.37644e-06

           Step           Time
       47465000    94930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97902e+03    2.50966e+04    1.70277e+04    1.55509e+03   -4.17619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00325e+03    1.44100e+05    7.36282e+05   -4.11959e+04   -5.34402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47106e+04   -4.42364e+06    8.53861e+05   -3.56978e+06   -3.36475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08868e+02   -2.02738e+02   -4.18912e+01    4.51941e-06

           Step           Time
       47470000    94940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17270e+03    2.49028e+04    1.71790e+04    1.71605e+03   -4.39362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93145e+03    1.44900e+05    7.37224e+05   -4.12121e+04   -5.34960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47893e+04   -4.42739e+06    8.55016e+05   -3.57237e+06   -3.36457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09286e+02   -2.02897e+02   -5.10292e+01    4.50603e-06

           Step           Time
       47475000    94950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03046e+03    2.55088e+04    1.72168e+04    1.55092e+03   -4.29522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01845e+03    1.44306e+05    7.39555e+05   -4.12313e+04   -5.34879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44115e+04   -4.42472e+06    8.57351e+05   -3.56737e+06   -3.36434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.03086e+02    2.63843e+01    4.41676e-06

           Step           Time
       47480000    94960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23063e+03    2.55524e+04    1.71741e+04    1.51611e+03   -4.20648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97889e+03    1.44459e+05    7.34906e+05   -4.12072e+04   -5.34525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47537e+04   -4.42509e+06    8.61374e+05   -3.56372e+06   -3.36418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11586e+02   -2.02849e+02   -6.53548e+01    4.45861e-06

           Step           Time
       47485000    94970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99099e+03    2.49763e+04    1.71437e+04    1.54716e+03   -4.25171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12291e+03    1.44627e+05    7.41117e+05   -4.12482e+04   -5.35507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43579e+04   -4.42968e+06    8.54197e+05   -3.57549e+06   -3.36396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08989e+02   -2.03252e+02    1.04972e+01    4.36660e-06

           Step           Time
       47490000    94980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02074e+03    2.49268e+04    1.71453e+04    1.47331e+03   -4.17810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92137e+03    1.44356e+05    7.38151e+05   -4.11941e+04   -5.35104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44175e+04   -4.42900e+06    8.55946e+05   -3.57305e+06   -3.36381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09622e+02   -2.02720e+02   -3.94876e+01    4.40820e-06

           Step           Time
       47495000    94990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22396e+03    2.54844e+04    1.68125e+04    1.55973e+03   -4.27236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89290e+03    1.43979e+05    7.36597e+05   -4.11557e+04   -5.34510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46091e+04   -4.42437e+06    8.56725e+05   -3.56764e+06   -3.36356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09904e+02   -2.02343e+02   -8.12490e+01    4.59066e-06

           Step           Time
       47500000    95000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94470e+03    2.52327e+04    1.71184e+04    1.60623e+03   -4.28062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.21950e+03    1.44982e+05    7.35645e+05   -4.12849e+04   -5.34540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45074e+04   -4.42471e+06    8.56351e+05   -3.56836e+06   -3.36332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09768e+02   -2.03613e+02    1.70316e+01    4.46966e-06

           Step           Time
       47505000    95010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.81954e+03    2.55113e+04    1.71893e+04    1.47642e+03   -4.17425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01469e+03    1.44692e+05    7.39083e+05   -4.12372e+04   -5.35422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.41546e+04   -4.43069e+06    8.55539e+05   -3.57515e+06   -3.36311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09475e+02   -2.03143e+02   -2.64503e+01    4.39450e-06

           Step           Time
       47510000    95020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23828e+03    2.52459e+04    1.72866e+04    1.60189e+03   -4.31386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85054e+03    1.44551e+05    7.36617e+05   -4.12227e+04   -5.34762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48393e+04   -4.42592e+06    8.57879e+05   -3.56804e+06   -3.36295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10321e+02   -2.03001e+02   -6.32843e+01    4.47788e-06

           Step           Time
       47515000    95030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10555e+03    2.51281e+04    1.71779e+04    1.61365e+03   -4.19153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03564e+03    1.44882e+05    7.39244e+05   -4.12689e+04   -5.34853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45840e+04   -4.42422e+06    8.57653e+05   -3.56657e+06   -3.36278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10239e+02   -2.03456e+02    3.44879e+01    4.50043e-06

           Step           Time
       47520000    95040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26772e+03    2.54832e+04    1.70613e+04    1.47049e+03   -4.41978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78800e+03    1.44743e+05    7.42169e+05   -4.13103e+04   -5.35424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44661e+04   -4.42752e+06    8.57171e+05   -3.57035e+06   -3.36254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10065e+02   -2.03864e+02    5.40165e+01    4.60993e-06

           Step           Time
       47525000    95050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19465e+03    2.52527e+04    1.71775e+04    1.52514e+03   -4.39245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96988e+03    1.44527e+05    7.36509e+05   -4.12317e+04   -5.34730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46850e+04   -4.42609e+06    8.56209e+05   -3.56988e+06   -3.36235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09717e+02   -2.03090e+02   -4.02529e+01    4.48254e-06

           Step           Time
       47530000    95060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28571e+03    2.52008e+04    1.70392e+04    1.50489e+03   -4.24062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78117e+03    1.44497e+05    7.41878e+05   -4.12193e+04   -5.35387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47495e+04   -4.42739e+06    8.58340e+05   -3.56905e+06   -3.36216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10488e+02   -2.02968e+02    3.31900e+01    4.63227e-06

           Step           Time
       47535000    95070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28230e+03    2.51617e+04    1.70820e+04    1.52492e+03   -4.26973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94287e+03    1.44589e+05    7.36105e+05   -4.12032e+04   -5.34566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46182e+04   -4.42482e+06    8.57858e+05   -3.56697e+06   -3.36197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10313e+02   -2.02809e+02   -6.09646e+01    4.53274e-06

           Step           Time
       47540000    95080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06466e+03    2.52128e+04    1.70798e+04    1.50024e+03   -4.21498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86840e+03    1.44373e+05    7.37935e+05   -4.12004e+04   -5.34921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45348e+04   -4.42706e+06    8.55686e+05   -3.57137e+06   -3.36178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09528e+02   -2.02782e+02   -5.49656e+01    4.62524e-06

           Step           Time
       47545000    95090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29367e+03    2.52997e+04    1.70592e+04    1.60894e+03   -4.42497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12574e+03    1.43947e+05    7.36727e+05   -4.12738e+04   -5.34551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47368e+04   -4.42441e+06    8.59562e+05   -3.56485e+06   -3.36158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10930e+02   -2.03504e+02    4.64020e+01    4.52187e-06

Writing checkpoint, step 47548700 at Tue Apr  2 18:15:13 2024


           Step           Time
       47550000    95100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12308e+03    2.52296e+04    1.70674e+04    1.50437e+03   -4.31802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01916e+03    1.44672e+05    7.41198e+05   -4.12442e+04   -5.35618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42596e+04   -4.43067e+06    8.60222e+05   -3.57044e+06   -3.36139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11169e+02   -2.03213e+02    3.44359e+01    4.58176e-06

           Step           Time
       47555000    95110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03613e+03    2.48118e+04    1.72959e+04    1.59209e+03   -4.32309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99228e+03    1.45326e+05    7.34714e+05   -4.12201e+04   -5.34734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47407e+04   -4.42737e+06    8.55224e+05   -3.57215e+06   -3.36127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09361e+02   -2.02976e+02   -6.80971e+01    4.35816e-06

           Step           Time
       47560000    95120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38748e+03    2.53837e+04    1.70503e+04    1.64792e+03   -4.31639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05377e+03    1.43994e+05    7.34603e+05   -4.12298e+04   -5.34027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47388e+04   -4.42096e+06    8.57780e+05   -3.56318e+06   -3.36103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10285e+02   -2.03071e+02   -3.86365e+01    4.54043e-06

           Step           Time
       47565000    95130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31779e+03    2.49359e+04    1.69933e+04    1.55123e+03   -4.43119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.72731e+03    1.44222e+05    7.36910e+05   -4.12141e+04   -5.34636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47212e+04   -4.42562e+06    8.55840e+05   -3.56978e+06   -3.36082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09584e+02   -2.02916e+02   -5.70908e+01    4.49235e-06

           Step           Time
       47570000    95140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17485e+03    2.56354e+04    1.70411e+04    1.56811e+03   -4.28852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99587e+03    1.43678e+05    7.38436e+05   -4.12735e+04   -5.34906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45669e+04   -4.42652e+06    8.55680e+05   -3.57084e+06   -3.36054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.03501e+02    5.74527e+00    4.55100e-06

           Step           Time
       47575000    95150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02897e+03    2.50511e+04    1.71155e+04    1.61794e+03   -4.33958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97180e+03    1.43767e+05    7.37804e+05   -4.12520e+04   -5.34908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45746e+04   -4.42774e+06    8.58573e+05   -3.56917e+06   -3.36044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10572e+02   -2.03290e+02   -1.17097e+01    4.56710e-06

           Step           Time
       47580000    95160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15113e+03    2.57465e+04    1.69913e+04    1.52826e+03   -4.22902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94281e+03    1.43469e+05    7.36491e+05   -4.12110e+04   -5.34472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48577e+04   -4.42398e+06    8.58060e+05   -3.56592e+06   -3.36022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10386e+02   -2.02886e+02   -2.71161e+01    4.32525e-06

           Step           Time
       47585000    95170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26681e+03    2.52931e+04    1.70075e+04    1.60773e+03   -4.25366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93587e+03    1.43782e+05    7.38965e+05   -4.12037e+04   -5.34834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47051e+04   -4.42524e+06    8.55839e+05   -3.56940e+06   -3.35995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09583e+02   -2.02814e+02   -1.77443e+01    4.58746e-06

           Step           Time
       47590000    95180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.83826e+03    2.52751e+04    1.70832e+04    1.58192e+03   -4.37001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11576e+03    1.44353e+05    7.40105e+05   -4.11761e+04   -5.35025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46722e+04   -4.42577e+06    8.58670e+05   -3.56710e+06   -3.35977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10607e+02   -2.02543e+02    4.04163e+00    4.69335e-06

           Step           Time
       47595000    95190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31227e+03    2.53270e+04    1.69516e+04    1.52551e+03   -4.36629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98390e+03    1.43850e+05    7.43574e+05   -4.12599e+04   -5.35278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48453e+04   -4.42504e+06    8.54626e+05   -3.57041e+06   -3.35953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09144e+02   -2.03368e+02    6.41919e+01    4.59720e-06

           Step           Time
       47600000    95200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40217e+03    2.55717e+04    1.72217e+04    1.59023e+03   -4.21550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91699e+03    1.43824e+05    7.37189e+05   -4.11916e+04   -5.34292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47993e+04   -4.42081e+06    8.60444e+05   -3.56037e+06   -3.35941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11249e+02   -2.02696e+02    3.34726e+00    4.53065e-06

           Step           Time
       47605000    95210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94733e+03    2.51520e+04    1.70155e+04    1.48752e+03   -4.17553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18569e+03    1.44304e+05    7.37725e+05   -4.12214e+04   -5.34664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46629e+04   -4.42455e+06    8.58946e+05   -3.56561e+06   -3.35920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10707e+02   -2.02988e+02    1.80784e+01    4.44259e-06

           Step           Time
       47610000    95220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19507e+03    2.52190e+04    1.71783e+04    1.56153e+03   -4.18952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91644e+03    1.43857e+05    7.35942e+05   -4.11953e+04   -5.34938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46978e+04   -4.42920e+06    8.58873e+05   -3.57032e+06   -3.35901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10681e+02   -2.02731e+02   -7.03235e+01    4.66090e-06

           Step           Time
       47615000    95230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13017e+03    2.53764e+04    1.69714e+04    1.54765e+03   -4.33241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08160e+03    1.43989e+05    7.40090e+05   -4.12117e+04   -5.34969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44187e+04   -4.42563e+06    8.56036e+05   -3.56959e+06   -3.35879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09654e+02   -2.02893e+02    1.11276e+00    4.52770e-06

           Step           Time
       47620000    95240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07174e+03    2.53923e+04    1.71207e+04    1.56974e+03   -4.34987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95776e+03    1.43992e+05    7.42485e+05   -4.12384e+04   -5.35663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46718e+04   -4.42996e+06    8.56779e+05   -3.57318e+06   -3.35848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09923e+02   -2.03156e+02    4.49771e+01    4.38841e-06

           Step           Time
       47625000    95250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34216e+03    2.52716e+04    1.71075e+04    1.61648e+03   -4.22555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94282e+03    1.43828e+05    7.38662e+05   -4.11324e+04   -5.34899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49961e+04   -4.42558e+06    8.55896e+05   -3.56969e+06   -3.35832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09604e+02   -2.02113e+02   -3.53689e+01    4.60100e-06

           Step           Time
       47630000    95260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33541e+03    2.48197e+04    1.72591e+04    1.41336e+03   -4.43286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05386e+03    1.44387e+05    7.43729e+05   -4.12555e+04   -5.36000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45657e+04   -4.43213e+06    8.55400e+05   -3.57673e+06   -3.35814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09424e+02   -2.03324e+02    2.25656e+01    4.53461e-06

           Step           Time
       47635000    95270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25682e+03    2.52504e+04    1.73337e+04    1.52931e+03   -4.31070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96680e+03    1.44111e+05    7.39390e+05   -4.12264e+04   -5.35299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46667e+04   -4.42903e+06    8.58898e+05   -3.57013e+06   -3.35793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10690e+02   -2.03037e+02   -1.26204e+01    4.57645e-06

           Step           Time
       47640000    95280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30268e+03    2.54351e+04    1.72642e+04    1.62287e+03   -4.35460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07226e+03    1.43967e+05    7.38701e+05   -4.12185e+04   -5.34702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48711e+04   -4.42336e+06    8.57757e+05   -3.56561e+06   -3.35774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10277e+02   -2.02960e+02    2.29308e+01    4.53336e-06

           Step           Time
       47645000    95290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48428e+03    2.49938e+04    1.70024e+04    1.53385e+03   -4.20333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02642e+03    1.44097e+05    7.37367e+05   -4.11970e+04   -5.34567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45412e+04   -4.42403e+06    8.55725e+05   -3.56830e+06   -3.35750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09542e+02   -2.02748e+02   -6.14225e+01    4.53507e-06

           Step           Time
       47650000    95300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13272e+03    2.50983e+04    1.70194e+04    1.55076e+03   -4.36733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86061e+03    1.43806e+05    7.41231e+05   -4.12037e+04   -5.35030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47007e+04   -4.42548e+06    8.57126e+05   -3.56835e+06   -3.35733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.02814e+02   -1.29434e+01    4.50300e-06

           Step           Time
       47655000    95310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24920e+03    2.52769e+04    1.69847e+04    1.60467e+03   -4.39280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03164e+03    1.43886e+05    7.40099e+05   -4.12014e+04   -5.34726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46858e+04   -4.42304e+06    8.58428e+05   -3.56461e+06   -3.35716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10520e+02   -2.02792e+02    4.13844e+01    4.55859e-06

           Step           Time
       47660000    95320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08019e+03    2.46444e+04    1.71655e+04    1.51843e+03   -4.39207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92692e+03    1.44413e+05    7.39438e+05   -4.12560e+04   -5.35373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47702e+04   -4.43042e+06    8.54596e+05   -3.57582e+06   -3.35692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09133e+02   -2.03329e+02   -1.34346e+01    4.38914e-06

           Step           Time
       47665000    95330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45973e+03    2.50421e+04    1.72869e+04    1.53612e+03   -4.40462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01541e+03    1.43731e+05    7.41161e+05   -4.12266e+04   -5.35162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46214e+04   -4.42640e+06    8.53911e+05   -3.57249e+06   -3.35672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08886e+02   -2.03039e+02    2.36260e+01    4.47638e-06

           Step           Time
       47670000    95340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20889e+03    2.52870e+04    1.69099e+04    1.53535e+03   -4.33984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98185e+03    1.43946e+05    7.36964e+05   -4.12406e+04   -5.34902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45159e+04   -4.42825e+06    8.58079e+05   -3.57017e+06   -3.35661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10394e+02   -2.03177e+02   -2.20516e+01    4.49495e-06

           Step           Time
       47675000    95350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07724e+03    2.50148e+04    1.70805e+04    1.62798e+03   -4.24530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98972e+03    1.44174e+05    7.41352e+05   -4.12497e+04   -5.34993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44081e+04   -4.42470e+06    8.54459e+05   -3.57024e+06   -3.35636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09084e+02   -2.03267e+02    7.00765e+01    4.61697e-06

           Step           Time
       47680000    95360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08372e+03    2.55850e+04    1.69828e+04    1.55375e+03   -4.30275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.74798e+03    1.43808e+05    7.38983e+05   -4.12337e+04   -5.34842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46443e+04   -4.42556e+06    8.56625e+05   -3.56894e+06   -3.35616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09868e+02   -2.03109e+02   -2.20663e+00    4.55062e-06

           Step           Time
       47685000    95370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.84458e+03    2.52852e+04    1.70117e+04    1.58582e+03   -4.38102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96019e+03    1.44049e+05    7.39152e+05   -4.12224e+04   -5.34939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45515e+04   -4.42655e+06    8.55647e+05   -3.57091e+06   -3.35596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09514e+02   -2.02999e+02    6.30249e-01    4.48537e-06

           Step           Time
       47690000    95380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30920e+03    2.52085e+04    1.71332e+04    1.54401e+03   -4.14952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01857e+03    1.44408e+05    7.42314e+05   -4.12736e+04   -5.35359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45624e+04   -4.42651e+06    8.55366e+05   -3.57115e+06   -3.35567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09412e+02   -2.03502e+02    9.90324e+01    4.35465e-06

           Step           Time
       47695000    95390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48233e+03    2.53973e+04    1.70245e+04    1.61797e+03   -4.30410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.74213e+03    1.43568e+05    7.41992e+05   -4.12346e+04   -5.35122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46017e+04   -4.42534e+06    8.55881e+05   -3.56945e+06   -3.35551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09598e+02   -2.03118e+02   -5.59955e+00    4.53893e-06

           Step           Time
       47700000    95400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21253e+03    2.53571e+04    1.70019e+04    1.52609e+03   -4.31341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99815e+03    1.43344e+05    7.35757e+05   -4.11526e+04   -5.34428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45220e+04   -4.42502e+06    8.54713e+05   -3.57031e+06   -3.35532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09176e+02   -2.02312e+02   -7.70644e+01    4.44667e-06

           Step           Time
       47705000    95410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14740e+03    2.52989e+04    1.71383e+04    1.47982e+03   -4.28920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90730e+03    1.44118e+05    7.41139e+05   -4.12086e+04   -5.35376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45918e+04   -4.42843e+06    8.55509e+05   -3.57292e+06   -3.35513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09464e+02   -2.02863e+02    1.01772e+01    4.51183e-06

           Step           Time
       47710000    95420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26743e+03    2.58517e+04    1.68300e+04    1.54523e+03   -4.23416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87871e+03    1.43492e+05    7.38488e+05   -4.12648e+04   -5.35090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46115e+04   -4.42843e+06    8.59008e+05   -3.56942e+06   -3.35494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10729e+02   -2.03415e+02   -1.38733e+01    4.43034e-06

           Step           Time
       47715000    95430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13326e+03    2.53828e+04    1.71319e+04    1.57596e+03   -4.36030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93950e+03    1.44184e+05    7.43107e+05   -4.12183e+04   -5.35404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45689e+04   -4.42659e+06    8.57268e+05   -3.56932e+06   -3.35473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.02958e+02    6.29046e+01    4.58750e-06

           Step           Time
       47720000    95440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41778e+03    2.42963e+04    1.70948e+04    1.63656e+03   -4.35116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80602e+03    1.44641e+05    7.44231e+05   -4.11733e+04   -5.35694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45085e+04   -4.42883e+06    8.57026e+05   -3.57180e+06   -3.35453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10013e+02   -2.02516e+02    2.82703e+01    4.56897e-06

           Step           Time
       47725000    95450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04613e+03    2.53674e+04    1.69602e+04    1.52624e+03   -4.38809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92859e+03    1.44000e+05    7.37324e+05   -4.11890e+04   -5.34947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46342e+04   -4.42826e+06    8.56904e+05   -3.57136e+06   -3.35439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.02670e+02   -3.89819e+01    4.46843e-06

           Step           Time
       47730000    95460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96237e+03    2.51864e+04    1.72191e+04    1.64295e+03   -4.36527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93325e+03    1.44487e+05    7.36025e+05   -4.11823e+04   -5.34701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44375e+04   -4.42667e+06    8.54149e+05   -3.57252e+06   -3.35414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08972e+02   -2.02604e+02   -6.43912e+01    4.36669e-06

           Step           Time
       47735000    95470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23513e+03    2.53745e+04    1.70563e+04    1.51479e+03   -4.41282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90041e+03    1.44360e+05    7.38377e+05   -4.12385e+04   -5.34340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48189e+04   -4.42041e+06    8.59673e+05   -3.56074e+06   -3.35395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10970e+02   -2.03157e+02    8.72678e+00    4.58048e-06

           Step           Time
       47740000    95480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03855e+03    2.51242e+04    1.71799e+04    1.53230e+03   -4.36406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99999e+03    1.44321e+05    7.42170e+05   -4.12649e+04   -5.35256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43719e+04   -4.42645e+06    8.60366e+05   -3.56608e+06   -3.35382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11221e+02   -2.03416e+02    8.05919e+01    4.37506e-06

           Step           Time
       47745000    95490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12800e+03    2.53209e+04    1.72318e+04    1.54685e+03   -4.31948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95191e+03    1.43746e+05    7.38555e+05   -4.12602e+04   -5.34776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46608e+04   -4.42520e+06    8.56387e+05   -3.56881e+06   -3.35355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.03370e+02    1.09231e+01    4.49143e-06

           Step           Time
       47750000    95500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24175e+03    2.53037e+04    1.70648e+04    1.53169e+03   -4.25377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97781e+03    1.44200e+05    7.38721e+05   -4.12150e+04   -5.34583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48528e+04   -4.42241e+06    8.56254e+05   -3.56615e+06   -3.35342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09733e+02   -2.02925e+02    2.48965e+01    4.44982e-06

           Step           Time
       47755000    95510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21523e+03    2.53294e+04    1.69595e+04    1.45217e+03   -4.30565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00539e+03    1.43549e+05    7.38846e+05   -4.12032e+04   -5.34893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43634e+04   -4.42672e+06    8.56418e+05   -3.57030e+06   -3.35320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09793e+02   -2.02810e+02    3.14958e+00    4.55215e-06

           Step           Time
       47760000    95520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.86278e+03    2.53705e+04    1.70102e+04    1.59839e+03   -4.21779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99066e+03    1.44056e+05    7.41522e+05   -4.12437e+04   -5.34858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49897e+04   -4.42265e+06    8.56845e+05   -3.56580e+06   -3.35302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.03208e+02    5.83505e+01    4.67289e-06

Writing checkpoint, step 47763800 at Tue Apr  2 18:30:13 2024


           Step           Time
       47765000    95530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01151e+03    2.47575e+04    1.70238e+04    1.57887e+03   -4.29249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96472e+03    1.44335e+05    7.40340e+05   -4.12808e+04   -5.35112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44530e+04   -4.42722e+06    8.53837e+05   -3.57339e+06   -3.35280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08859e+02   -2.03573e+02    5.66281e+01    4.50490e-06

           Step           Time
       47770000    95540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24115e+03    2.57002e+04    1.71502e+04    1.50631e+03   -4.33948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96225e+03    1.44331e+05    7.35668e+05   -4.12047e+04   -5.33910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49148e+04   -4.41817e+06    8.56299e+05   -3.56188e+06   -3.35263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09750e+02   -2.02824e+02   -2.67339e+01    4.55989e-06

           Step           Time
       47775000    95550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88434e+03    2.54760e+04    1.71227e+04    1.47134e+03   -4.33940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07669e+03    1.44180e+05    7.41242e+05   -4.11866e+04   -5.35462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46308e+04   -4.42906e+06    8.55781e+05   -3.57328e+06   -3.35239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09562e+02   -2.02647e+02    3.60821e+01    4.48319e-06

           Step           Time
       47780000    95560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23403e+03    2.51679e+04    1.71753e+04    1.64572e+03   -4.31487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91937e+03    1.43823e+05    7.38029e+05   -4.13016e+04   -5.35128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46963e+04   -4.42921e+06    8.54155e+05   -3.57505e+06   -3.35218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08974e+02   -2.03778e+02   -3.01990e+01    4.41815e-06

           Step           Time
       47785000    95570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26969e+03    2.52089e+04    1.72393e+04    1.54118e+03   -4.30136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00383e+03    1.43699e+05    7.39192e+05   -4.12049e+04   -5.34869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47299e+04   -4.42531e+06    8.55818e+05   -3.56949e+06   -3.35201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09576e+02   -2.02827e+02    6.50504e+00    4.49428e-06

           Step           Time
       47790000    95580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30449e+03    2.55049e+04    1.71396e+04    1.46996e+03   -4.30890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98120e+03    1.43886e+05    7.38450e+05   -4.11647e+04   -5.34934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48446e+04   -4.42623e+06    8.55779e+05   -3.57045e+06   -3.35182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.02431e+02   -2.63115e+01    4.34749e-06

           Step           Time
       47795000    95590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26777e+03    2.49626e+04    1.73050e+04    1.62367e+03   -4.35206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87389e+03    1.43941e+05    7.39709e+05   -4.11899e+04   -5.35275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46382e+04   -4.42897e+06    8.54366e+05   -3.57460e+06   -3.35153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09050e+02   -2.02679e+02   -2.88603e+01    4.31873e-06

           Step           Time
       47800000    95600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15357e+03    2.45859e+04    1.69860e+04    1.53006e+03   -4.37629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86333e+03    1.44174e+05    7.36209e+05   -4.12338e+04   -5.34589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47200e+04   -4.42628e+06    8.54656e+05   -3.57163e+06   -3.35142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09155e+02   -2.03110e+02   -5.72219e+01    4.46375e-06

           Step           Time
       47805000    95610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32251e+03    2.49673e+04    1.72393e+04    1.53647e+03   -4.44433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81821e+03    1.43486e+05    7.42341e+05   -4.12442e+04   -5.35393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44329e+04   -4.42847e+06    8.52782e+05   -3.57569e+06   -3.35116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08477e+02   -2.03213e+02   -1.03709e+00    4.36029e-06

           Step           Time
       47810000    95620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05572e+03    2.53025e+04    1.70435e+04    1.50409e+03   -4.34904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86729e+03    1.44239e+05    7.39219e+05   -4.12361e+04   -5.35155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44850e+04   -4.42842e+06    8.57310e+05   -3.57111e+06   -3.35102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10115e+02   -2.03133e+02    4.90074e+00    4.50195e-06

           Step           Time
       47815000    95630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38377e+03    2.53206e+04    1.70816e+04    1.44632e+03   -4.32199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91528e+03    1.43801e+05    7.38752e+05   -4.12582e+04   -5.34805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49390e+04   -4.42499e+06    8.54609e+05   -3.57039e+06   -3.35079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09138e+02   -2.03351e+02    1.34818e+01    4.45125e-06

           Step           Time
       47820000    95640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05773e+03    2.50928e+04    1.71600e+04    1.55356e+03   -4.25735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85931e+03    1.44120e+05    7.39506e+05   -4.12358e+04   -5.35176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44836e+04   -4.42843e+06    8.55346e+05   -3.57308e+06   -3.35061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09405e+02   -2.03130e+02   -1.36724e+01    4.46988e-06

           Step           Time
       47825000    95650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09011e+03    2.54477e+04    1.72712e+04    1.63179e+03   -4.23901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86127e+03    1.44187e+05    7.38253e+05   -4.11927e+04   -5.34662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45898e+04   -4.42372e+06    8.57535e+05   -3.56618e+06   -3.35037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10197e+02   -2.02706e+02    9.50769e+00    4.53176e-06

           Step           Time
       47830000    95660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29102e+03    2.49535e+04    1.71598e+04    1.44019e+03   -4.22812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10860e+03    1.43862e+05    7.41892e+05   -4.12447e+04   -5.35270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44631e+04   -4.42700e+06    8.55885e+05   -3.57112e+06   -3.35017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09600e+02   -2.03218e+02    5.82094e+01    4.40415e-06

           Step           Time
       47835000    95670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24268e+03    2.56926e+04    1.69740e+04    1.54647e+03   -4.27879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84361e+03    1.43458e+05    7.37401e+05   -4.12351e+04   -5.34587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45405e+04   -4.42468e+06    8.56653e+05   -3.56803e+06   -3.34992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09878e+02   -2.03123e+02   -3.10480e+01    4.42668e-06

           Step           Time
       47840000    95680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11404e+03    2.52243e+04    1.72671e+04    1.53892e+03   -4.44049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85378e+03    1.44553e+05    7.41563e+05   -4.11915e+04   -5.35332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45829e+04   -4.42726e+06    8.58738e+05   -3.56852e+06   -3.34975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10632e+02   -2.02695e+02    3.90105e+01    4.43190e-06

           Step           Time
       47845000    95690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13564e+03    2.50411e+04    1.72686e+04    1.50273e+03   -4.35408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91673e+03    1.44202e+05    7.39835e+05   -4.12113e+04   -5.34943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46749e+04   -4.42542e+06    8.57674e+05   -3.56775e+06   -3.34954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10247e+02   -2.02889e+02   -7.47946e+00    4.43263e-06

           Step           Time
       47850000    95700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14580e+03    2.50697e+04    1.68762e+04    1.53189e+03   -4.26056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88695e+03    1.44036e+05    7.37163e+05   -4.12443e+04   -5.34760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50010e+04   -4.42639e+06    8.57210e+05   -3.56918e+06   -3.34936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10079e+02   -2.03214e+02   -1.84377e+01    4.52964e-06

           Step           Time
       47855000    95710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07556e+03    2.59578e+04    1.69711e+04    1.55908e+03   -4.33406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86624e+03    1.43902e+05    7.41308e+05   -4.12328e+04   -5.34629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46661e+04   -4.42055e+06    8.58479e+05   -3.56207e+06   -3.34913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10538e+02   -2.03101e+02    7.48157e+01    4.36038e-06

           Step           Time
       47860000    95720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33013e+03    2.51878e+04    1.72178e+04    1.57507e+03   -4.31144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85384e+03    1.43455e+05    7.41913e+05   -4.12872e+04   -5.35257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46442e+04   -4.42699e+06    8.58072e+05   -3.56892e+06   -3.34892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.03636e+02    6.13214e+01    4.53579e-06

           Step           Time
       47865000    95730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25563e+03    2.53989e+04    1.72159e+04    1.52909e+03   -4.42043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01338e+03    1.43746e+05    7.39514e+05   -4.12291e+04   -5.35089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45120e+04   -4.42735e+06    8.59223e+05   -3.56813e+06   -3.34877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10807e+02   -2.03064e+02    1.12330e+01    4.55461e-06

           Step           Time
       47870000    95740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24769e+03    2.52312e+04    1.70094e+04    1.58371e+03   -4.29058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03904e+03    1.43329e+05    7.41498e+05   -4.11669e+04   -5.34908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47081e+04   -4.42389e+06    8.58525e+05   -3.56536e+06   -3.34854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10555e+02   -2.02452e+02    4.54120e+01    4.37259e-06

           Step           Time
       47875000    95750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09441e+03    2.53313e+04    1.70045e+04    1.45709e+03   -4.38348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89242e+03    1.44085e+05    7.36991e+05   -4.12568e+04   -5.34894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47173e+04   -4.42801e+06    8.57230e+05   -3.57078e+06   -3.34838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10086e+02   -2.03337e+02   -2.04100e+01    4.45204e-06

           Step           Time
       47880000    95760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20374e+03    2.49504e+04    1.70762e+04    1.61021e+03   -4.30232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93501e+03    1.44468e+05    7.41177e+05   -4.12669e+04   -5.35098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46825e+04   -4.42545e+06    8.56191e+05   -3.56926e+06   -3.34809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09710e+02   -2.03436e+02    4.88368e+01    4.44885e-06

           Step           Time
       47885000    95770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22442e+03    2.49824e+04    1.72813e+04    1.60581e+03   -4.20715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91627e+03    1.44112e+05    7.40277e+05   -4.11949e+04   -5.35154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48398e+04   -4.42670e+06    8.56554e+05   -3.57015e+06   -3.34790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09842e+02   -2.02728e+02   -2.86667e+01    4.27629e-06

           Step           Time
       47890000    95780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28259e+03    2.53363e+04    1.71198e+04    1.60084e+03   -4.27729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82343e+03    1.44032e+05    7.39920e+05   -4.11956e+04   -5.34811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46546e+04   -4.42381e+06    8.57935e+05   -3.56588e+06   -3.34773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10341e+02   -2.02734e+02    1.66692e+01    4.47452e-06

           Step           Time
       47895000    95790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11256e+03    2.50128e+04    1.69475e+04    1.55338e+03   -4.20141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98350e+03    1.44861e+05    7.38500e+05   -4.12414e+04   -5.35104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46722e+04   -4.42784e+06    8.55858e+05   -3.57198e+06   -3.34746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09590e+02   -2.03185e+02   -1.12581e+01    4.30486e-06

           Step           Time
       47900000    95800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05365e+03    2.52733e+04    1.71403e+04    1.45005e+03   -4.29428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98199e+03    1.44286e+05    7.37851e+05   -4.12409e+04   -5.34537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44831e+04   -4.42339e+06    8.57982e+05   -3.56541e+06   -3.34736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10358e+02   -2.03180e+02    2.13758e+01    4.38672e-06

           Step           Time
       47905000    95810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26361e+03    2.52081e+04    1.71264e+04    1.43856e+03   -4.31245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95203e+03    1.44356e+05    7.40056e+05   -4.12362e+04   -5.34903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45735e+04   -4.42461e+06    8.57876e+05   -3.56673e+06   -3.34715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10320e+02   -2.03134e+02   -1.48597e+01    4.43521e-06

           Step           Time
       47910000    95820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14479e+03    2.50170e+04    1.69150e+04    1.54717e+03   -4.31808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95456e+03    1.43843e+05    7.42195e+05   -4.12094e+04   -5.35178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48127e+04   -4.42587e+06    8.54804e+05   -3.57107e+06   -3.34694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09209e+02   -2.02871e+02    7.06516e+01    4.56118e-06

           Step           Time
       47915000    95830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32162e+03    2.52023e+04    1.69433e+04    1.51968e+03   -4.32544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92628e+03    1.44098e+05    7.38018e+05   -4.11592e+04   -5.34764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45391e+04   -4.42555e+06    8.58108e+05   -3.56745e+06   -3.34674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10404e+02   -2.02377e+02   -4.06426e+01    4.37073e-06

           Step           Time
       47920000    95840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04758e+03    2.50966e+04    1.71939e+04    1.56764e+03   -4.37607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90042e+03    1.44417e+05    7.36631e+05   -4.12688e+04   -5.34775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46829e+04   -4.42686e+06    8.58071e+05   -3.56879e+06   -3.34654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10391e+02   -2.03454e+02   -1.77725e+01    4.54478e-06

           Step           Time
       47925000    95850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10166e+03    2.52694e+04    1.73215e+04    1.51494e+03   -4.38339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15026e+03    1.44254e+05    7.40241e+05   -4.12311e+04   -5.35272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43943e+04   -4.42809e+06    8.56581e+05   -3.57151e+06   -3.34630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09852e+02   -2.03084e+02    5.77717e+01    4.27383e-06

           Step           Time
       47930000    95860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98716e+03    2.51522e+04    1.71874e+04    1.66139e+03   -4.24772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05638e+03    1.43856e+05    7.41276e+05   -4.12369e+04   -5.35036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46623e+04   -4.42500e+06    8.57964e+05   -3.56704e+06   -3.34614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10352e+02   -2.03140e+02    3.22413e+01    4.35485e-06

           Step           Time
       47935000    95870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28269e+03    2.54032e+04    1.71574e+04    1.58143e+03   -4.28868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99892e+03    1.44595e+05    7.38942e+05   -4.12407e+04   -5.35000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45608e+04   -4.42601e+06    8.53962e+05   -3.57204e+06   -3.34590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08904e+02   -2.03178e+02    2.40094e+00    4.38355e-06

           Step           Time
       47940000    95880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25242e+03    2.50346e+04    1.68478e+04    1.48478e+03   -4.34835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98958e+03    1.44301e+05    7.40943e+05   -4.12259e+04   -5.35382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45028e+04   -4.42904e+06    8.56919e+05   -3.57212e+06   -3.34573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09974e+02   -2.03033e+02    2.97666e+01    4.25942e-06

           Step           Time
       47945000    95890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14974e+03    2.54712e+04    1.71026e+04    1.54421e+03   -4.36957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96203e+03    1.43837e+05    7.38447e+05   -4.12675e+04   -5.34870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47472e+04   -4.42608e+06    8.58305e+05   -3.56777e+06   -3.34550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.03442e+02   -4.01353e+00    4.26928e-06

           Step           Time
       47950000    95900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.95552e+03    2.52608e+04    1.73902e+04    1.55956e+03   -4.36187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00958e+03    1.44130e+05    7.40240e+05   -4.12521e+04   -5.34931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44492e+04   -4.42493e+06    8.55328e+05   -3.56961e+06   -3.34529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09398e+02   -2.03291e+02    6.64691e+01    4.36074e-06

           Step           Time
       47955000    95910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20182e+03    2.49897e+04    1.71704e+04    1.57009e+03   -4.43901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06203e+03    1.44461e+05    7.41102e+05   -4.11704e+04   -5.35044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49537e+04   -4.42454e+06    8.57052e+05   -3.56749e+06   -3.34510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10022e+02   -2.02487e+02    3.59702e+01    4.29851e-06

           Step           Time
       47960000    95920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24242e+03    2.51321e+04    1.71895e+04    1.61950e+03   -4.36226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13825e+03    1.43594e+05    7.39275e+05   -4.12086e+04   -5.34814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46245e+04   -4.42490e+06    8.55678e+05   -3.56922e+06   -3.34490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09525e+02   -2.02862e+02    1.82772e+01    4.48233e-06

           Step           Time
       47965000    95930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05329e+03    2.50537e+04    1.71752e+04    1.53357e+03   -4.49313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06401e+03    1.44575e+05    7.38774e+05   -4.12258e+04   -5.34831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46868e+04   -4.42512e+06    8.58825e+05   -3.56629e+06   -3.34466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10663e+02   -2.03032e+02    2.47333e+01    4.43554e-06

           Step           Time
       47970000    95940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11001e+03    2.46915e+04    1.73384e+04    1.64544e+03   -4.34477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95029e+03    1.44382e+05    7.38996e+05   -4.12995e+04   -5.35015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46404e+04   -4.42704e+06    8.58607e+05   -3.56843e+06   -3.34452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10584e+02   -2.03757e+02    3.54778e+01    4.23972e-06

           Step           Time
       47975000    95950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10845e+03    2.54786e+04    1.70375e+04    1.62014e+03   -4.26995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.77245e+03    1.44530e+05    7.39226e+05   -4.12872e+04   -5.34999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45256e+04   -4.42625e+06    8.58616e+05   -3.56764e+06   -3.34429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10588e+02   -2.03636e+02    2.32221e+01    4.44948e-06

           Step           Time
       47980000    95960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08781e+03    2.47604e+04    1.69941e+04    1.57024e+03   -4.39774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01270e+03    1.44201e+05    7.35375e+05   -4.11989e+04   -5.34420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48150e+04   -4.42498e+06    8.55717e+05   -3.56927e+06   -3.34413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09539e+02   -2.02767e+02   -5.54355e+01    4.27815e-06

Writing checkpoint, step 47980800 at Tue Apr  2 18:45:22 2024


           Step           Time
       47985000    95970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06300e+03    2.53345e+04    1.72020e+04    1.49275e+03   -4.26726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96761e+03    1.44126e+05    7.43070e+05   -4.12035e+04   -5.35282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45498e+04   -4.42549e+06    8.57181e+05   -3.56831e+06   -3.34391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10069e+02   -2.02812e+02    5.03397e+01    4.48460e-06

           Step           Time
       47990000    95980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20178e+03    2.49902e+04    1.71904e+04    1.69809e+03   -4.25408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04106e+03    1.44331e+05    7.43193e+05   -4.12917e+04   -5.35490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46728e+04   -4.42712e+06    8.55522e+05   -3.57160e+06   -3.34374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09468e+02   -2.03680e+02    7.11842e+01    4.32344e-06

           Step           Time
       47995000    95990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20751e+03    2.50773e+04    1.69786e+04    1.59242e+03   -4.24185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01257e+03    1.44230e+05    7.35635e+05   -4.12648e+04   -5.34648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46838e+04   -4.42656e+06    8.55272e+05   -3.57129e+06   -3.34352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09378e+02   -2.03415e+02   -5.64231e+01    4.34123e-06

           Step           Time
       48000000    96000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12666e+03    2.52729e+04    1.71588e+04    1.50983e+03   -4.39073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91518e+03    1.44350e+05    7.41242e+05   -4.12519e+04   -5.34995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44580e+04   -4.42456e+06    8.54520e+05   -3.57004e+06   -3.34330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09106e+02   -2.03289e+02    6.94678e+01    4.31741e-06

           Step           Time
       48005000    96010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19960e+03    2.50847e+04    1.71633e+04    1.61128e+03   -4.24041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85201e+03    1.44254e+05    7.36675e+05   -4.12109e+04   -5.34658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46031e+04   -4.42559e+06    8.56682e+05   -3.56890e+06   -3.34318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09888e+02   -2.02885e+02   -4.12793e+01    4.33175e-06

           Step           Time
       48010000    96020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04228e+03    2.50909e+04    1.69349e+04    1.46071e+03   -4.28770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93432e+03    1.44190e+05    7.39102e+05   -4.12302e+04   -5.34763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44803e+04   -4.42491e+06    8.57419e+05   -3.56749e+06   -3.34300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10155e+02   -2.03075e+02   -6.90433e+00    4.34760e-06

           Step           Time
       48015000    96030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92217e+03    2.54201e+04    1.72558e+04    1.60892e+03   -4.33868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01707e+03    1.44284e+05    7.40552e+05   -4.12731e+04   -5.35145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44648e+04   -4.42654e+06    8.58353e+05   -3.56819e+06   -3.34278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10493e+02   -2.03497e+02    4.42970e+01    4.37858e-06

           Step           Time
       48020000    96040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08282e+03    2.52081e+04    1.72121e+04    1.55203e+03   -4.42848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04285e+03    1.44199e+05    7.39714e+05   -4.12318e+04   -5.34879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47077e+04   -4.42473e+06    8.58152e+05   -3.56658e+06   -3.34262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10420e+02   -2.03090e+02    2.50878e+01    4.42962e-06

           Step           Time
       48025000    96050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11439e+03    2.54193e+04    1.72112e+04    1.46325e+03   -4.20991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02931e+03    1.43361e+05    7.39667e+05   -4.12824e+04   -5.34871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47079e+04   -4.42522e+06    8.58243e+05   -3.56698e+06   -3.34233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10453e+02   -2.03589e+02    5.55600e+01    4.28579e-06

           Step           Time
       48030000    96060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93849e+03    2.49089e+04    1.70353e+04    1.54838e+03   -4.29392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91436e+03    1.43944e+05    7.40498e+05   -4.12501e+04   -5.35265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44889e+04   -4.42892e+06    8.57485e+05   -3.57144e+06   -3.34221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.03271e+02    1.63163e+01    4.29973e-06

           Step           Time
       48035000    96070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40295e+03    2.51401e+04    1.72193e+04    1.53854e+03   -4.36351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83869e+03    1.43253e+05    7.41968e+05   -4.12439e+04   -5.35286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48893e+04   -4.42722e+06    8.56846e+05   -3.57037e+06   -3.34195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09947e+02   -2.03209e+02    1.42127e+01    4.35901e-06

           Step           Time
       48040000    96080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25470e+03    2.48251e+04    1.73870e+04    1.57174e+03   -4.35933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.12108e+03    1.43621e+05    7.39441e+05   -4.12398e+04   -5.35336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45431e+04   -4.43019e+06    8.56512e+05   -3.57368e+06   -3.34181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09827e+02   -2.03170e+02   -1.67443e+01    4.36817e-06

           Step           Time
       48045000    96090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01909e+03    2.52109e+04    1.71589e+04    1.54168e+03   -4.43504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00787e+03    1.43215e+05    7.42783e+05   -4.12601e+04   -5.35370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46570e+04   -4.42780e+06    8.57809e+05   -3.56999e+06   -3.34158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10296e+02   -2.03369e+02    7.44348e+01    4.39649e-06

           Step           Time
       48050000    96100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24895e+03    2.50301e+04    1.72969e+04    1.60524e+03   -4.28228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02502e+03    1.44041e+05    7.38719e+05   -4.11669e+04   -5.34869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45096e+04   -4.42566e+06    8.58604e+05   -3.56706e+06   -3.34140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.02452e+02   -3.54080e+00    4.38015e-06

           Step           Time
       48055000    96110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11159e+03    2.49373e+04    1.75331e+04    1.60342e+03   -4.35681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88675e+03    1.44251e+05    7.39384e+05   -4.12337e+04   -5.34963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46568e+04   -4.42586e+06    8.55680e+05   -3.57018e+06   -3.34121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09526e+02   -2.03109e+02   -1.05085e+01    4.31011e-06

           Step           Time
       48060000    96120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18854e+03    2.51230e+04    1.73049e+04    1.46801e+03   -4.35025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82243e+03    1.43707e+05    7.36605e+05   -4.11729e+04   -5.34339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47652e+04   -4.42293e+06    8.57776e+05   -3.56516e+06   -3.34099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10284e+02   -2.02511e+02   -8.05999e+01    4.39077e-06

           Step           Time
       48065000    96130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28536e+03    2.55519e+04    1.70544e+04    1.68899e+03   -4.30907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99595e+03    1.43792e+05    7.41919e+05   -4.12933e+04   -5.35239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45760e+04   -4.42613e+06    8.59663e+05   -3.56647e+06   -3.34075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10966e+02   -2.03697e+02    6.06752e+01    4.18925e-06

           Step           Time
       48070000    96140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.94335e+03    2.50388e+04    1.73160e+04    1.57633e+03   -4.46707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02351e+03    1.43913e+05    7.39662e+05   -4.12222e+04   -5.34811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46569e+04   -4.42467e+06    8.54007e+05   -3.57066e+06   -3.34060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08920e+02   -2.02996e+02    1.41268e+01    4.36929e-06

           Step           Time
       48075000    96150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05811e+03    2.52698e+04    1.71405e+04    1.60073e+03   -4.24776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09566e+03    1.43933e+05    7.36509e+05   -4.12547e+04   -5.34558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45265e+04   -4.42495e+06    8.57442e+05   -3.56751e+06   -3.34040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10163e+02   -2.03316e+02   -1.10446e+01    4.36357e-06

           Step           Time
       48080000    96160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96343e+03    2.54196e+04    1.71113e+04    1.57109e+03   -4.34321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01451e+03    1.43479e+05    7.36874e+05   -4.12241e+04   -5.34741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46534e+04   -4.42689e+06    8.59847e+05   -3.56705e+06   -3.34025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11033e+02   -2.03015e+02   -1.69055e+01    4.44661e-06

           Step           Time
       48085000    96170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21225e+03    2.48954e+04    1.71983e+04    1.60434e+03   -4.16071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01005e+03    1.43611e+05    7.38664e+05   -4.12503e+04   -5.34814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43802e+04   -4.42598e+06    8.58139e+05   -3.56784e+06   -3.34003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10415e+02   -2.03273e+02    4.56755e+00    4.39091e-06

           Step           Time
       48090000    96180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09917e+03    2.52072e+04    1.71997e+04    1.43773e+03   -4.27839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96164e+03    1.43894e+05    7.41514e+05   -4.12618e+04   -5.35618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46680e+04   -4.43074e+06    8.59987e+05   -3.57075e+06   -3.33975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11084e+02   -2.03386e+02    4.39714e+01    4.44642e-06

           Step           Time
       48095000    96190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32204e+03    2.50442e+04    1.72507e+04    1.50081e+03   -4.36603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95092e+03    1.43383e+05    7.38801e+05   -4.12516e+04   -5.34890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46209e+04   -4.42664e+06    8.55504e+05   -3.57114e+06   -3.33954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09462e+02   -2.03285e+02   -2.61738e+01    4.48884e-06

           Step           Time
       48100000    96200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25254e+03    2.47680e+04    1.71719e+04    1.53695e+03   -4.46143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91512e+03    1.44128e+05    7.37871e+05   -4.12549e+04   -5.34909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46528e+04   -4.42751e+06    8.58489e+05   -3.56902e+06   -3.33945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10542e+02   -2.03318e+02   -5.28955e+01    4.40658e-06

           Step           Time
       48105000    96210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33194e+03    2.52417e+04    1.71617e+04    1.53400e+03   -4.36660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.79759e+03    1.43951e+05    7.38604e+05   -4.11983e+04   -5.34784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48014e+04   -4.42498e+06    8.56839e+05   -3.56815e+06   -3.33919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09945e+02   -2.02761e+02   -3.03035e+01    4.34572e-06

           Step           Time
       48110000    96220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19374e+03    2.54488e+04    1.72040e+04    1.51450e+03   -4.44988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05003e+03    1.43864e+05    7.39048e+05   -4.12016e+04   -5.34952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45268e+04   -4.42632e+06    8.56344e+05   -3.56997e+06   -3.33899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09766e+02   -2.02793e+02    2.20361e+00    4.34593e-06

           Step           Time
       48115000    96230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45311e+03    2.52688e+04    1.72742e+04    1.66379e+03   -4.45977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96665e+03    1.43384e+05    7.38875e+05   -4.12861e+04   -5.34945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43819e+04   -4.42692e+06    8.58583e+05   -3.56834e+06   -3.33873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10576e+02   -2.03625e+02   -3.37173e-01    4.40920e-06

           Step           Time
       48120000    96240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12843e+03    2.49222e+04    1.70111e+04    1.62032e+03   -4.28278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05783e+03    1.43578e+05    7.41016e+05   -4.12759e+04   -5.35352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45597e+04   -4.42918e+06    8.58949e+05   -3.57023e+06   -3.33856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10708e+02   -2.03524e+02    4.13507e+01    4.53718e-06

           Step           Time
       48125000    96250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88999e+03    2.54359e+04    1.73331e+04    1.48722e+03   -4.40338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98967e+03    1.44038e+05    7.40656e+05   -4.12376e+04   -5.34836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47128e+04   -4.42346e+06    8.57159e+05   -3.56630e+06   -3.33834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10061e+02   -2.03147e+02    7.35370e+01    4.41135e-06

           Step           Time
       48130000    96260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09994e+03    2.51449e+04    1.70325e+04    1.61953e+03   -4.28435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99897e+03    1.44554e+05    7.40991e+05   -4.12430e+04   -5.35228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46066e+04   -4.42676e+06    8.57436e+05   -3.56933e+06   -3.33817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.03201e+02    4.08261e+01    4.37447e-06

           Step           Time
       48135000    96270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15483e+03    2.53597e+04    1.71110e+04    1.56230e+03   -4.33986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93717e+03    1.43977e+05    7.39774e+05   -4.11989e+04   -5.35603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47604e+04   -4.43194e+06    8.54961e+05   -3.57698e+06   -3.33791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09266e+02   -2.02767e+02   -3.19896e+01    4.43360e-06

           Step           Time
       48140000    96280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12792e+03    2.54610e+04    1.70972e+04    1.55528e+03   -4.29428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06872e+03    1.43827e+05    7.38346e+05   -4.12037e+04   -5.34753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47852e+04   -4.42476e+06    8.58293e+05   -3.56647e+06   -3.33778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10471e+02   -2.02814e+02    8.95729e+00    4.52506e-06

           Step           Time
       48145000    96290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39478e+03    2.49887e+04    1.70829e+04    1.54547e+03   -4.26366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13779e+03    1.44724e+05    7.37811e+05   -4.11412e+04   -5.34750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47941e+04   -4.42443e+06    8.59718e+05   -3.56471e+06   -3.33757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10986e+02   -2.02200e+02   -3.31171e+01    4.53860e-06

           Step           Time
       48150000    96300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38424e+03    2.55146e+04    1.69485e+04    1.51615e+03   -4.40288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06774e+03    1.44137e+05    7.37549e+05   -4.12241e+04   -5.34690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47185e+04   -4.42469e+06    8.57602e+05   -3.56709e+06   -3.33736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10221e+02   -2.03015e+02   -4.19601e-01    4.48618e-06

           Step           Time
       48155000    96310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15542e+03    2.50711e+04    1.72401e+04    1.60424e+03   -4.43826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00575e+03    1.43736e+05    7.41089e+05   -4.12406e+04   -5.35335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46071e+04   -4.42852e+06    8.55934e+05   -3.57259e+06   -3.33717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09617e+02   -2.03177e+02    5.49637e+00    4.23345e-06

           Step           Time
       48160000    96320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91917e+03    2.54441e+04    1.72509e+04    1.58488e+03   -4.33165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06931e+03    1.44204e+05    7.37124e+05   -4.11943e+04   -5.34506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46107e+04   -4.42338e+06    8.58635e+05   -3.56474e+06   -3.33701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10595e+02   -2.02722e+02    5.19051e+00    4.32689e-06

           Step           Time
       48165000    96330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16742e+03    2.52168e+04    1.74480e+04    1.51407e+03   -4.36064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84771e+03    1.44067e+05    7.36881e+05   -4.12214e+04   -5.34506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45922e+04   -4.42391e+06    8.55110e+05   -3.56880e+06   -3.33680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09319e+02   -2.02988e+02   -3.12456e+01    4.54220e-06

           Step           Time
       48170000    96340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47838e+03    2.49755e+04    1.72448e+04    1.65496e+03   -4.29952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07354e+03    1.43736e+05    7.37523e+05   -4.12017e+04   -5.34760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47828e+04   -4.42564e+06    8.56794e+05   -3.56884e+06   -3.33659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.02795e+02   -2.15650e+01    4.36808e-06

           Step           Time
       48175000    96350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96520e+03    2.52531e+04    1.70497e+04    1.61781e+03   -4.35235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05234e+03    1.43929e+05    7.40133e+05   -4.12114e+04   -5.35157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45049e+04   -4.42762e+06    8.55974e+05   -3.57165e+06   -3.33641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09632e+02   -2.02890e+02    4.16867e+01    4.30214e-06

           Step           Time
       48180000    96360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11014e+03    2.52012e+04    1.72270e+04    1.59358e+03   -4.44473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96521e+03    1.43720e+05    7.37604e+05   -4.12666e+04   -5.34785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46006e+04   -4.42654e+06    8.57881e+05   -3.56866e+06   -3.33618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10322e+02   -2.03433e+02   -2.66087e+01    4.45309e-06

           Step           Time
       48185000    96370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15404e+03    2.52747e+04    1.69155e+04    1.45002e+03   -4.34661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85289e+03    1.43620e+05    7.37849e+05   -4.11775e+04   -5.34516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46120e+04   -4.42396e+06    8.56969e+05   -3.56699e+06   -3.33600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09992e+02   -2.02556e+02   -3.39902e+01    4.59522e-06

           Step           Time
       48190000    96380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36905e+03    2.53407e+04    1.71573e+04    1.53102e+03   -4.20849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91483e+03    1.44282e+05    7.42724e+05   -4.12348e+04   -5.35354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45462e+04   -4.42612e+06    8.56496e+05   -3.56962e+06   -3.33570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09821e+02   -2.03120e+02    3.52408e+01    4.37742e-06

           Step           Time
       48195000    96390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15250e+03    2.50259e+04    1.70076e+04    1.49793e+03   -4.28563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92132e+03    1.43223e+05    7.43924e+05   -4.12058e+04   -5.35547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46291e+04   -4.42858e+06    8.54801e+05   -3.57378e+06   -3.33552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09208e+02   -2.02835e+02    4.09931e+01    4.28612e-06

           Step           Time
       48200000    96400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25419e+03    2.50175e+04    1.70322e+04    1.57381e+03   -4.32028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92618e+03    1.43645e+05    7.45046e+05   -4.12092e+04   -5.35366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44092e+04   -4.42529e+06    8.56940e+05   -3.56835e+06   -3.33533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09982e+02   -2.02869e+02    6.38062e+01    4.38178e-06

Writing checkpoint, step 48200500 at Tue Apr  2 19:00:13 2024


           Step           Time
       48205000    96410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91028e+03    2.49823e+04    1.72547e+04    1.54147e+03   -4.32197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08076e+03    1.43635e+05    7.37383e+05   -4.11865e+04   -5.34756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48249e+04   -4.42646e+06    8.56215e+05   -3.57025e+06   -3.33518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09719e+02   -2.02645e+02   -2.79863e+01    4.26776e-06

           Step           Time
       48210000    96420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21199e+03    2.50139e+04    1.72687e+04    1.57627e+03   -4.33941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13411e+03    1.43456e+05    7.35640e+05   -4.12030e+04   -5.34582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43910e+04   -4.42667e+06    8.56422e+05   -3.57024e+06   -3.33496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09794e+02   -2.02807e+02   -5.87237e+01    4.35730e-06

           Step           Time
       48215000    96430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24936e+03    2.48009e+04    1.71578e+04    1.52733e+03   -4.31777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93356e+03    1.43963e+05    7.38455e+05   -4.12818e+04   -5.35077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46310e+04   -4.42866e+06    8.55824e+05   -3.57283e+06   -3.33483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09578e+02   -2.03583e+02   -3.24103e+00    4.38681e-06

           Step           Time
       48220000    96440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21266e+03    2.50948e+04    1.68693e+04    1.45749e+03   -4.31713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83416e+03    1.43803e+05    7.40160e+05   -4.13460e+04   -5.35344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45409e+04   -4.43013e+06    8.54448e+05   -3.57568e+06   -3.33454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09080e+02   -2.04215e+02    1.98700e+01    4.30563e-06

           Step           Time
       48225000    96450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21824e+03    2.52844e+04    1.72892e+04    1.64083e+03   -4.31753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95632e+03    1.43600e+05    7.35498e+05   -4.12092e+04   -5.33965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46772e+04   -4.42002e+06    8.57492e+05   -3.56252e+06   -3.33438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10181e+02   -2.02868e+02   -4.40809e+01    4.42433e-06

           Step           Time
       48230000    96460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10085e+03    2.51632e+04    1.69881e+04    1.57510e+03   -4.30199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99371e+03    1.43655e+05    7.39545e+05   -4.11999e+04   -5.34873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46861e+04   -4.42553e+06    8.56738e+05   -3.56879e+06   -3.33414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09908e+02   -2.02777e+02   -9.03613e+00    4.49516e-06

           Step           Time
       48235000    96470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99423e+03    2.52892e+04    1.71037e+04    1.51435e+03   -4.27285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03008e+03    1.43429e+05    7.38856e+05   -4.12666e+04   -5.34889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47370e+04   -4.42648e+06    8.58258e+05   -3.56822e+06   -3.33391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10458e+02   -2.03433e+02    8.29529e+00    4.41201e-06

           Step           Time
       48240000    96480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00904e+03    2.52560e+04    1.73262e+04    1.58759e+03   -4.43697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99700e+03    1.43917e+05    7.36784e+05   -4.12162e+04   -5.34863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47025e+04   -4.42771e+06    8.56174e+05   -3.57153e+06   -3.33372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.02937e+02   -3.21252e+01    4.28731e-06

           Step           Time
       48245000    96490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04366e+03    2.52464e+04    1.72245e+04    1.62916e+03   -4.39117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01544e+03    1.43471e+05    7.43284e+05   -4.12480e+04   -5.35526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45016e+04   -4.42849e+06    8.58864e+05   -3.56962e+06   -3.33357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10677e+02   -2.03250e+02    6.15163e+01    4.27714e-06

           Step           Time
       48250000    96500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.97299e+03    2.52621e+04    1.73567e+04    1.53601e+03   -4.40986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92763e+03    1.43684e+05    7.38620e+05   -4.12401e+04   -5.34759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45285e+04   -4.42535e+06    8.55381e+05   -3.56997e+06   -3.33328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09417e+02   -2.03173e+02   -4.18272e+00    4.24947e-06

           Step           Time
       48255000    96510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29142e+03    2.51765e+04    1.68804e+04    1.46523e+03   -4.27941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84689e+03    1.43906e+05    7.42601e+05   -4.11933e+04   -5.35539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46811e+04   -4.42902e+06    8.56296e+05   -3.57272e+06   -3.33319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09749e+02   -2.02712e+02    2.70483e+01    4.45268e-06

           Step           Time
       48260000    96520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23933e+03    2.56271e+04    1.70544e+04    1.51466e+03   -4.47216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06090e+03    1.43778e+05    7.38866e+05   -4.12295e+04   -5.34716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46003e+04   -4.42412e+06    8.57635e+05   -3.56649e+06   -3.33290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.03068e+02    3.67896e+01    4.34566e-06

           Step           Time
       48265000    96530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13838e+03    2.52534e+04    1.73817e+04    1.50833e+03   -4.34910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98446e+03    1.43806e+05    7.40738e+05   -4.12491e+04   -5.35168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49061e+04   -4.42656e+06    8.58331e+05   -3.56823e+06   -3.33277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10485e+02   -2.03261e+02    2.58626e+01    4.36932e-06

           Step           Time
       48270000    96540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31251e+03    2.50981e+04    1.71963e+04    1.56197e+03   -4.36527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00595e+03    1.43864e+05    7.39365e+05   -4.12116e+04   -5.34875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44145e+04   -4.42551e+06    8.57914e+05   -3.56759e+06   -3.33253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10334e+02   -2.02892e+02   -2.39995e+01    4.23783e-06

           Step           Time
       48275000    96550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20772e+03    2.56708e+04    1.71598e+04    1.49762e+03   -4.39096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91192e+03    1.44227e+05    7.41070e+05   -4.12591e+04   -5.35077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46736e+04   -4.42501e+06    8.56173e+05   -3.56883e+06   -3.33234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09704e+02   -2.03359e+02    5.07193e+01    4.29021e-06

           Step           Time
       48280000    96560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33954e+03    2.53877e+04    1.70319e+04    1.52618e+03   -4.35047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84812e+03    1.44245e+05    7.41599e+05   -4.12603e+04   -5.35277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44540e+04   -4.42695e+06    8.54487e+05   -3.57247e+06   -3.33210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09094e+02   -2.03371e+02    3.29595e+01    4.46904e-06

           Step           Time
       48285000    96570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36858e+03    2.43649e+04    1.71950e+04    1.54054e+03   -4.33479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95519e+03    1.44167e+05    7.40032e+05   -4.12580e+04   -5.35193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46209e+04   -4.42828e+06    8.57850e+05   -3.57043e+06   -3.33195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10311e+02   -2.03349e+02   -8.33527e-01    4.26932e-06

           Step           Time
       48290000    96580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15679e+03    2.55554e+04    1.71405e+04    1.52504e+03   -4.30738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08997e+03    1.43469e+05    7.36479e+05   -4.12259e+04   -5.34588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46730e+04   -4.42533e+06    8.59134e+05   -3.56620e+06   -3.33175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10775e+02   -2.03032e+02   -4.27271e+01    4.37156e-06

           Step           Time
       48295000    96590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25784e+03    2.52584e+04    1.71009e+04    1.53147e+03   -4.34038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89453e+03    1.44157e+05    7.33684e+05   -4.12350e+04   -5.34279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44524e+04   -4.42503e+06    8.57531e+05   -3.56750e+06   -3.33157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10195e+02   -2.03122e+02   -6.01976e+01    4.45230e-06

           Step           Time
       48300000    96600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06920e+03    2.54431e+04    1.70952e+04    1.61050e+03   -4.21773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11158e+03    1.44335e+05    7.38857e+05   -4.11915e+04   -5.34679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48523e+04   -4.42282e+06    8.57971e+05   -3.56485e+06   -3.33133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10354e+02   -2.02694e+02   -1.61319e+00    4.41138e-06

           Step           Time
       48305000    96610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01455e+03    2.49666e+04    1.70596e+04    1.55696e+03   -4.46065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80129e+03    1.44662e+05    7.41604e+05   -4.12278e+04   -5.35409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46487e+04   -4.42846e+06    8.55748e+05   -3.57272e+06   -3.33124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09550e+02   -2.03051e+02    4.55780e-01    4.34550e-06

           Step           Time
       48310000    96620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10224e+03    2.50372e+04    1.72553e+04    1.56734e+03   -4.27532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99780e+03    1.44367e+05    7.36508e+05   -4.12743e+04   -5.34658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48029e+04   -4.42549e+06    8.56987e+05   -3.56851e+06   -3.33098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09998e+02   -2.03509e+02   -1.79551e+01    4.29990e-06

           Step           Time
       48315000    96630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24951e+03    2.48963e+04    1.68526e+04    1.54284e+03   -4.29476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87672e+03    1.44153e+05    7.40490e+05   -4.12204e+04   -5.34938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45555e+04   -4.42528e+06    8.54094e+05   -3.57119e+06   -3.33079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08952e+02   -2.02979e+02    1.32611e+01    4.39325e-06

           Step           Time
       48320000    96640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33499e+03    2.51257e+04    1.72235e+04    1.51362e+03   -4.33570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.75715e+03    1.44506e+05    7.42214e+05   -4.12410e+04   -5.35046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46063e+04   -4.42376e+06    8.56983e+05   -3.56677e+06   -3.33054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09997e+02   -2.03182e+02    6.13161e+01    4.35389e-06

           Step           Time
       48325000    96650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17065e+03    2.50459e+04    1.71418e+04    1.52038e+03   -4.34309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98624e+03    1.44574e+05    7.37424e+05   -4.12022e+04   -5.34918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46279e+04   -4.42723e+06    8.57449e+05   -3.56978e+06   -3.33040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10166e+02   -2.02800e+02   -4.69865e+01    4.38323e-06

           Step           Time
       48330000    96660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11927e+03    2.49774e+04    1.71158e+04    1.53845e+03   -4.30117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92517e+03    1.44789e+05    7.36516e+05   -4.12226e+04   -5.34601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47990e+04   -4.42475e+06    8.59101e+05   -3.56565e+06   -3.33018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10763e+02   -2.03000e+02   -1.99616e+01    4.36055e-06

           Step           Time
       48335000    96670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49585e+03    2.51566e+04    1.70802e+04    1.52915e+03   -4.29731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80833e+03    1.44283e+05    7.45051e+05   -4.12284e+04   -5.35357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46445e+04   -4.42404e+06    8.58713e+05   -3.56533e+06   -3.32997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10623e+02   -2.03057e+02    7.75085e+01    4.42526e-06

           Step           Time
       48340000    96680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25780e+03    2.48528e+04    1.72178e+04    1.61136e+03   -4.24973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92706e+03    1.43949e+05    7.34081e+05   -4.12725e+04   -5.34734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45042e+04   -4.42946e+06    8.55610e+05   -3.57385e+06   -3.32980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09500e+02   -2.03491e+02   -9.59664e+01    4.27166e-06

           Step           Time
       48345000    96690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29249e+03    2.52421e+04    1.72806e+04    1.58117e+03   -4.41417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95447e+03    1.44273e+05    7.34496e+05   -4.12865e+04   -5.34262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48538e+04   -4.42335e+06    8.55981e+05   -3.56736e+06   -3.32961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09635e+02   -2.03629e+02   -3.44643e+01    4.34686e-06

           Step           Time
       48350000    96700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13289e+03    2.46823e+04    1.71218e+04    1.53741e+03   -4.35042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02104e+03    1.44326e+05    7.39701e+05   -4.12383e+04   -5.35505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45590e+04   -4.43156e+06    8.56390e+05   -3.57517e+06   -3.32939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09783e+02   -2.03155e+02   -1.81229e+01    4.37842e-06

           Step           Time
       48355000    96710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21167e+03    2.47603e+04    1.72190e+04    1.54056e+03   -4.30112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.15996e+03    1.43759e+05    7.37872e+05   -4.12184e+04   -5.34500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45601e+04   -4.42344e+06    8.55758e+05   -3.56768e+06   -3.32922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09554e+02   -2.02958e+02    4.63597e+00    4.35965e-06

           Step           Time
       48360000    96720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19020e+03    2.56433e+04    1.71354e+04    1.55355e+03   -4.46960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91817e+03    1.43937e+05    7.39701e+05   -4.12237e+04   -5.34893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46919e+04   -4.42485e+06    8.58770e+05   -3.56608e+06   -3.32893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10644e+02   -2.03011e+02   -3.55637e-01    4.38639e-06

           Step           Time
       48365000    96730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18524e+03    2.51286e+04    1.72652e+04    1.56604e+03   -4.36779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01913e+03    1.44219e+05    7.38838e+05   -4.12766e+04   -5.35129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45613e+04   -4.42815e+06    8.58548e+05   -3.56960e+06   -3.32878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10563e+02   -2.03532e+02    7.73734e+00    4.26631e-06

           Step           Time
       48370000    96740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22448e+03    2.47730e+04    1.72507e+04    1.63213e+03   -4.35204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86904e+03    1.44064e+05    7.37376e+05   -4.12945e+04   -5.35012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46359e+04   -4.42894e+06    8.56027e+05   -3.57292e+06   -3.32860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09651e+02   -2.03708e+02   -1.70219e+01    4.33919e-06

           Step           Time
       48375000    96750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28743e+03    2.50750e+04    1.74059e+04    1.69219e+03   -4.35566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97497e+03    1.43985e+05    7.42093e+05   -4.12136e+04   -5.35167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46194e+04   -4.42511e+06    8.55417e+05   -3.56969e+06   -3.32835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09430e+02   -2.02912e+02    2.28595e+00    4.39728e-06

           Step           Time
       48380000    96760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41878e+03    2.51360e+04    1.71811e+04    1.52828e+03   -4.37931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.74518e+03    1.43676e+05    7.37465e+05   -4.12102e+04   -5.34625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45111e+04   -4.42517e+06    8.57827e+05   -3.56735e+06   -3.32818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10302e+02   -2.02878e+02   -3.70297e+01    4.45572e-06

           Step           Time
       48385000    96770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33998e+03    2.52091e+04    1.71852e+04    1.48081e+03   -4.31230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84774e+03    1.43867e+05    7.40650e+05   -4.13143e+04   -5.35344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44485e+04   -4.42904e+06    8.56742e+05   -3.57229e+06   -3.32792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09910e+02   -2.03904e+02    5.45576e+01    4.40805e-06

           Step           Time
       48390000    96780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34406e+03    2.53724e+04    1.73501e+04    1.47136e+03   -4.24584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96551e+03    1.44160e+05    7.39444e+05   -4.12670e+04   -5.34775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47292e+04   -4.42342e+06    8.57269e+05   -3.56615e+06   -3.32778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.03437e+02    3.69970e+01    4.23625e-06

           Step           Time
       48395000    96790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15150e+03    2.50482e+04    1.71768e+04    1.56857e+03   -4.42459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01563e+03    1.44221e+05    7.36014e+05   -4.11511e+04   -5.34378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46645e+04   -4.42349e+06    8.57636e+05   -3.56586e+06   -3.32759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10233e+02   -2.02297e+02   -7.45595e+01    4.27006e-06

           Step           Time
       48400000    96800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01863e+03    2.51553e+04    1.70390e+04    1.55609e+03   -4.19360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94200e+03    1.44120e+05    7.35410e+05   -4.12265e+04   -5.34402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46791e+04   -4.42452e+06    8.54066e+05   -3.57046e+06   -3.32736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08942e+02   -2.03038e+02   -5.64231e+01    4.41365e-06

           Step           Time
       48405000    96810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93968e+03    2.53300e+04    1.71651e+04    1.56452e+03   -4.28003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92571e+03    1.43672e+05    7.38297e+05   -4.11887e+04   -5.34965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47453e+04   -4.42748e+06    8.55560e+05   -3.57192e+06   -3.32720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09482e+02   -2.02667e+02   -4.04754e+01    4.16155e-06

           Step           Time
       48410000    96820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39583e+03    2.54536e+04    1.67934e+04    1.46743e+03   -4.28579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94093e+03    1.43895e+05    7.38692e+05   -4.11592e+04   -5.34348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46581e+04   -4.42063e+06    8.55407e+05   -3.56522e+06   -3.32696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09427e+02   -2.02377e+02   -1.04728e+01    4.38627e-06

           Step           Time
       48415000    96830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08192e+03    2.52868e+04    1.70481e+04    1.61091e+03   -4.24756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.79349e+03    1.44433e+05    7.38476e+05   -4.12211e+04   -5.35178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45595e+04   -4.42896e+06    8.56637e+05   -3.57232e+06   -3.32677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09872e+02   -2.02985e+02   -3.19080e+01    4.34112e-06

           Step           Time
       48420000    96840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01439e+03    2.52791e+04    1.72409e+04    1.60956e+03   -4.27238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01200e+03    1.44555e+05    7.40066e+05   -4.12168e+04   -5.34626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45640e+04   -4.42140e+06    8.54445e+05   -3.56696e+06   -3.32660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09079e+02   -2.02943e+02    3.69052e+01    4.31298e-06

Writing checkpoint, step 48421400 at Tue Apr  2 19:15:13 2024


           Step           Time
       48425000    96850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96563e+03    2.51878e+04    1.71130e+04    1.57186e+03   -4.27553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98966e+03    1.44655e+05    7.38531e+05   -4.12005e+04   -5.34811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45055e+04   -4.42507e+06    8.58458e+05   -3.56661e+06   -3.32642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10531e+02   -2.02783e+02    2.86873e+00    4.33678e-06

           Step           Time
       48430000    96860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35789e+03    2.53687e+04    1.71256e+04    1.59625e+03   -4.25786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87311e+03    1.43963e+05    7.40975e+05   -4.12376e+04   -5.35481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45308e+04   -4.42951e+06    8.57907e+05   -3.57161e+06   -3.32616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10331e+02   -2.03148e+02    1.41567e+01    4.34005e-06

           Step           Time
       48435000    96870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04165e+03    2.50558e+04    1.71498e+04    1.62853e+03   -4.40033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82977e+03    1.43990e+05    7.38379e+05   -4.11923e+04   -5.35041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48764e+04   -4.42805e+06    8.57900e+05   -3.57015e+06   -3.32600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.02702e+02   -2.29454e+01    4.34858e-06

           Step           Time
       48440000    96880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14753e+03    2.51367e+04    1.69330e+04    1.56388e+03   -4.19987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89210e+03    1.43754e+05    7.39359e+05   -4.12046e+04   -5.34890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44285e+04   -4.42609e+06    8.57250e+05   -3.56884e+06   -3.32577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.02823e+02   -6.00468e+00    4.41907e-06

           Step           Time
       48445000    96890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30504e+03    2.53187e+04    1.70336e+04    1.45330e+03   -4.32871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.77200e+03    1.44226e+05    7.38977e+05   -4.11900e+04   -5.34982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47375e+04   -4.42651e+06    8.58373e+05   -3.56814e+06   -3.32561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10500e+02   -2.02679e+02   -2.24657e+01    4.27656e-06

           Step           Time
       48450000    96900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.93312e+03    2.49277e+04    1.71119e+04    1.58620e+03   -4.26504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03769e+03    1.43708e+05    7.40285e+05   -4.12464e+04   -5.35529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47449e+04   -4.43146e+06    8.57185e+05   -3.57428e+06   -3.32538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.03234e+02    6.22511e+00    4.38246e-06

           Step           Time
       48455000    96910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36583e+03    2.48435e+04    1.68636e+04    1.54976e+03   -4.19315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97205e+03    1.43865e+05    7.41748e+05   -4.12503e+04   -5.35275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46173e+04   -4.42737e+06    8.56568e+05   -3.57080e+06   -3.32517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09847e+02   -2.03273e+02    4.14363e+01    4.53144e-06

           Step           Time
       48460000    96920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13692e+03    2.57737e+04    1.74135e+04    1.60599e+03   -4.37337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01717e+03    1.43846e+05    7.35483e+05   -4.11458e+04   -5.33812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46799e+04   -4.41768e+06    8.60544e+05   -3.55713e+06   -3.32496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11285e+02   -2.02245e+02   -7.88643e+00    4.35440e-06

           Step           Time
       48465000    96930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34306e+03    2.52763e+04    1.71039e+04    1.48441e+03   -4.38869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92461e+03    1.43675e+05    7.35887e+05   -4.11971e+04   -5.34424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43769e+04   -4.42476e+06    8.57007e+05   -3.56775e+06   -3.32479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10006e+02   -2.02750e+02   -5.33925e+01    4.33822e-06

           Step           Time
       48470000    96940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00780e+03    2.48571e+04    1.70579e+04    1.51591e+03   -4.37071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98571e+03    1.44490e+05    7.39682e+05   -4.13033e+04   -5.35052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45607e+04   -4.42704e+06    8.58736e+05   -3.56831e+06   -3.32459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10631e+02   -2.03794e+02    4.35360e+01    4.43646e-06

           Step           Time
       48475000    96950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16894e+03    2.51792e+04    1.70366e+04    1.55699e+03   -4.29396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94096e+03    1.43750e+05    7.34182e+05   -4.11837e+04   -5.34385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47134e+04   -4.42580e+06    8.55487e+05   -3.57031e+06   -3.32435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09456e+02   -2.02618e+02   -4.96149e+01    4.44101e-06

           Step           Time
       48480000    96960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39338e+03    2.46059e+04    1.70576e+04    1.50965e+03   -4.36190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99679e+03    1.44754e+05    7.41260e+05   -4.12707e+04   -5.35530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44859e+04   -4.42987e+06    8.56227e+05   -3.57365e+06   -3.32412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09724e+02   -2.03474e+02   -6.27692e+00    4.36970e-06

           Step           Time
       48485000    96970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10051e+03    2.51780e+04    1.72687e+04    1.65018e+03   -4.23222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08578e+03    1.44188e+05    7.34467e+05   -4.11532e+04   -5.34079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46502e+04   -4.42159e+06    8.58000e+05   -3.56359e+06   -3.32399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10365e+02   -2.02318e+02   -4.34463e+01    4.43435e-06

           Step           Time
       48490000    96980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00298e+03    2.53229e+04    1.71564e+04    1.52769e+03   -4.36643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98669e+03    1.44022e+05    7.40421e+05   -4.12409e+04   -5.35338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46822e+04   -4.42887e+06    8.55781e+05   -3.57309e+06   -3.32367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09562e+02   -2.03181e+02    2.19242e+01    4.25117e-06

           Step           Time
       48495000    96990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29732e+03    2.56124e+04    1.70223e+04    1.62301e+03   -4.30656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93245e+03    1.43992e+05    7.38058e+05   -4.12853e+04   -5.34913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49007e+04   -4.42629e+06    8.61788e+05   -3.56450e+06   -3.32359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11735e+02   -2.03617e+02    1.01023e+01    4.37525e-06

           Step           Time
       48500000    97000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00649e+03    2.55027e+04    1.69530e+04    1.57068e+03   -4.24900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97267e+03    1.44448e+05    7.39350e+05   -4.11771e+04   -5.34935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45056e+04   -4.42547e+06    8.58528e+05   -3.56694e+06   -3.32334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10556e+02   -2.02552e+02   -2.66870e+00    4.23019e-06

           Step           Time
       48505000    97010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25873e+03    2.54441e+04    1.69727e+04    1.57902e+03   -4.26313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87685e+03    1.44116e+05    7.41858e+05   -4.12551e+04   -5.35240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47962e+04   -4.42602e+06    8.57003e+05   -3.56902e+06   -3.32310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10004e+02   -2.03320e+02    6.83207e+01    4.23426e-06

           Step           Time
       48510000    97020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07080e+03    2.49231e+04    1.70341e+04    1.57824e+03   -4.25634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02743e+03    1.44098e+05    7.39783e+05   -4.12259e+04   -5.34837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44758e+04   -4.42487e+06    8.53701e+05   -3.57116e+06   -3.32290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08810e+02   -2.03032e+02    2.95039e+01    4.29514e-06

           Step           Time
       48515000    97030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22625e+03    2.55163e+04    1.70205e+04    1.59627e+03   -4.36493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92404e+03    1.43433e+05    7.37610e+05   -4.12190e+04   -5.34433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46986e+04   -4.42289e+06    8.55165e+05   -3.56772e+06   -3.32274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09340e+02   -2.02965e+02   -1.86648e+01    4.33465e-06

           Step           Time
       48520000    97040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48317e+03    2.47221e+04    1.70130e+04    1.56256e+03   -4.15992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03193e+03    1.44257e+05    7.38845e+05   -4.11952e+04   -5.34555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46587e+04   -4.42234e+06    8.57729e+05   -3.56461e+06   -3.32253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10267e+02   -2.02731e+02    1.55650e+00    4.38523e-06

           Step           Time
       48525000    97050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12420e+03    2.49606e+04    1.70649e+04    1.62583e+03   -4.29692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91873e+03    1.44327e+05    7.39775e+05   -4.11973e+04   -5.34906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47539e+04   -4.42501e+06    8.56717e+05   -3.56829e+06   -3.32235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09901e+02   -2.02751e+02   -4.98145e+00    4.43630e-06

           Step           Time
       48530000    97060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41986e+03    2.51205e+04    1.71064e+04    1.53075e+03   -4.39286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99590e+03    1.43579e+05    7.39169e+05   -4.12456e+04   -5.35040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44335e+04   -4.42769e+06    8.58421e+05   -3.56927e+06   -3.32218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10517e+02   -2.03227e+02   -8.53546e+00    4.40691e-06

           Step           Time
       48535000    97070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30868e+03    2.51800e+04    1.72694e+04    1.59883e+03   -4.41890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82178e+03    1.44550e+05    7.39279e+05   -4.12402e+04   -5.35146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45004e+04   -4.42761e+06    8.59345e+05   -3.56827e+06   -3.32193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10851e+02   -2.03173e+02   -1.10447e+01    4.24875e-06

           Step           Time
       48540000    97080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11198e+03    2.51481e+04    1.70604e+04    1.56061e+03   -4.18345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85851e+03    1.44209e+05    7.39578e+05   -4.12093e+04   -5.35055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43702e+04   -4.42705e+06    8.56370e+05   -3.57068e+06   -3.32173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09775e+02   -2.02870e+02   -2.35252e+01    4.36858e-06

           Step           Time
       48545000    97090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43753e+03    2.53292e+04    1.71008e+04    1.54373e+03   -4.27832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91568e+03    1.44118e+05    7.39741e+05   -4.12833e+04   -5.35075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46431e+04   -4.42648e+06    8.57565e+05   -3.56892e+06   -3.32153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10207e+02   -2.03597e+02    1.75396e+01    4.27021e-06

           Step           Time
       48550000    97100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07290e+03    2.53212e+04    1.70989e+04    1.59286e+03   -4.42122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99935e+03    1.44218e+05    7.34176e+05   -4.11873e+04   -5.34116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45759e+04   -4.42272e+06    8.57753e+05   -3.56497e+06   -3.32137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10275e+02   -2.02653e+02   -5.96257e+01    4.20272e-06

           Step           Time
       48555000    97110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01021e+03    2.47052e+04    1.69947e+04    1.49037e+03   -4.28415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05161e+03    1.44395e+05    7.37258e+05   -4.12731e+04   -5.34784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45000e+04   -4.42699e+06    8.55777e+05   -3.57121e+06   -3.32116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09561e+02   -2.03497e+02   -9.05316e+00    4.43712e-06

           Step           Time
       48560000    97120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25590e+03    2.55405e+04    1.70048e+04    1.60336e+03   -4.31044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78244e+03    1.43749e+05    7.42091e+05   -4.12344e+04   -5.35141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46089e+04   -4.42532e+06    8.56873e+05   -3.56845e+06   -3.32091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09957e+02   -2.03116e+02    4.36315e+01    4.47723e-06

           Step           Time
       48565000    97130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55526e+03    2.53016e+04    1.72470e+04    1.55469e+03   -4.31055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90988e+03    1.43701e+05    7.38569e+05   -4.11680e+04   -5.34597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50678e+04   -4.42255e+06    8.57146e+05   -3.56540e+06   -3.32069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.02464e+02   -2.66100e+01    4.30632e-06

           Step           Time
       48570000    97140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02863e+03    2.57322e+04    1.73845e+04    1.45760e+03   -4.48648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81033e+03    1.43997e+05    7.36564e+05   -4.12027e+04   -5.34548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46250e+04   -4.42458e+06    8.56222e+05   -3.56835e+06   -3.32051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09722e+02   -2.02804e+02   -5.95893e+01    4.27997e-06

           Step           Time
       48575000    97150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24225e+03    2.48265e+04    1.69660e+04    1.51196e+03   -4.24761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06079e+03    1.43852e+05    7.41512e+05   -4.12615e+04   -5.35215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46646e+04   -4.42702e+06    8.57612e+05   -3.56941e+06   -3.32032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10224e+02   -2.03383e+02    4.84771e+01    4.35405e-06

           Step           Time
       48580000    97160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11919e+03    2.53986e+04    1.71529e+04    1.55403e+03   -4.24748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98774e+03    1.44177e+05    7.36880e+05   -4.12244e+04   -5.34651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46105e+04   -4.42510e+06    8.57101e+05   -3.56800e+06   -3.32012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10040e+02   -2.03018e+02   -2.80858e+01    4.32649e-06

           Step           Time
       48585000    97170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21463e+03    2.52498e+04    1.71022e+04    1.56610e+03   -4.27035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99437e+03    1.44224e+05    7.34618e+05   -4.11917e+04   -5.34237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44718e+04   -4.42339e+06    8.57379e+05   -3.56601e+06   -3.31995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10140e+02   -2.02696e+02   -6.44123e+01    4.32804e-06

           Step           Time
       48590000    97180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16969e+03    2.53120e+04    1.71584e+04    1.45608e+03   -4.37834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96510e+03    1.43913e+05    7.39332e+05   -4.12799e+04   -5.35164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44770e+04   -4.42851e+06    8.57759e+05   -3.57075e+06   -3.31975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10278e+02   -2.03564e+02    6.44339e+00    4.41460e-06

           Step           Time
       48595000    97190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13962e+03    2.55825e+04    1.68875e+04    1.42604e+03   -4.37805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.73763e+03    1.43674e+05    7.37188e+05   -4.11857e+04   -5.34749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45618e+04   -4.42686e+06    8.57288e+05   -3.56957e+06   -3.31960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10107e+02   -2.02638e+02   -6.38140e+01    4.32348e-06

           Step           Time
       48600000    97200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17642e+03    2.48554e+04    1.70418e+04    1.54788e+03   -4.25992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94775e+03    1.44522e+05    7.39952e+05   -4.11959e+04   -5.35277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45072e+04   -4.42868e+06    8.55340e+05   -3.57334e+06   -3.31942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09403e+02   -2.02737e+02   -5.91550e+00    4.18339e-06

           Step           Time
       48605000    97210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18214e+03    2.49785e+04    1.71516e+04    1.51034e+03   -4.25780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02744e+03    1.44210e+05    7.40054e+05   -4.12471e+04   -5.35304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42991e+04   -4.42913e+06    8.57435e+05   -3.57170e+06   -3.31916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10161e+02   -2.03242e+02   -4.82127e+00    4.49986e-06

           Step           Time
       48610000    97220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36359e+03    2.50736e+04    1.69684e+04    1.57962e+03   -4.20078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84757e+03    1.44222e+05    7.40830e+05   -4.12450e+04   -5.34944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43819e+04   -4.42462e+06    8.56388e+05   -3.56823e+06   -3.31895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09782e+02   -2.03221e+02    9.36554e-01    4.36979e-06

           Step           Time
       48615000    97230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26331e+03    2.52424e+04    1.71121e+04    1.44635e+03   -4.28280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92587e+03    1.44114e+05    7.35789e+05   -4.11644e+04   -5.34513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44669e+04   -4.42522e+06    8.58612e+05   -3.56661e+06   -3.31877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10586e+02   -2.02429e+02   -7.79151e+01    4.32012e-06

           Step           Time
       48620000    97240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.88425e+03    2.50847e+04    1.71679e+04    1.49136e+03   -4.38440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99273e+03    1.43754e+05    7.40552e+05   -4.12670e+04   -5.35124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44681e+04   -4.42750e+06    8.56607e+05   -3.57089e+06   -3.31858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09861e+02   -2.03437e+02    3.99440e+01    4.36623e-06

           Step           Time
       48625000    97250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32362e+03    2.48800e+04    1.70719e+04    1.51487e+03   -4.23190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85183e+03    1.43991e+05    7.41324e+05   -4.11877e+04   -5.35116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48458e+04   -4.42577e+06    8.57648e+05   -3.56813e+06   -3.31829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10237e+02   -2.02657e+02    3.84366e+00    4.35234e-06

           Step           Time
       48630000    97260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80140e+03    2.48551e+04    1.70174e+04    1.54905e+03   -4.29410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05011e+03    1.44886e+05    7.37119e+05   -4.11758e+04   -5.34885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49088e+04   -4.42714e+06    8.55238e+05   -3.57190e+06   -3.31815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09366e+02   -2.02540e+02   -4.32748e+01    4.32353e-06

           Step           Time
       48635000    97270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10392e+03    2.53126e+04    1.72893e+04    1.56620e+03   -4.26612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78603e+03    1.43753e+05    7.40263e+05   -4.12523e+04   -5.35049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44811e+04   -4.42645e+06    8.55422e+05   -3.57103e+06   -3.31792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09432e+02   -2.03292e+02    1.45007e+00    4.24566e-06

           Step           Time
       48640000    97280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08732e+03    2.52181e+04    1.70368e+04    1.55243e+03   -4.31037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88287e+03    1.44557e+05    7.38678e+05   -4.12098e+04   -5.34779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44500e+04   -4.42485e+06    8.57775e+05   -3.56708e+06   -3.31772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10283e+02   -2.02874e+02   -7.21089e+00    4.27870e-06

Writing checkpoint, step 48640100 at Tue Apr  2 19:30:13 2024


           Step           Time
       48645000    97290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28784e+03    2.50217e+04    1.70326e+04    1.56446e+03   -4.32977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97426e+03    1.44223e+05    7.40296e+05   -4.12233e+04   -5.35143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49430e+04   -4.42664e+06    8.58182e+05   -3.56846e+06   -3.31757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.03007e+02    3.59354e+01    4.43662e-06

           Step           Time
       48650000    97300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19015e+03    2.54592e+04    1.72626e+04    1.55850e+03   -4.33365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88299e+03    1.45114e+05    7.39587e+05   -4.12128e+04   -5.34878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46385e+04   -4.42364e+06    8.57350e+05   -3.56629e+06   -3.31729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10130e+02   -2.02904e+02    3.49480e+00    4.26941e-06

           Step           Time
       48655000    97310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98184e+03    2.51751e+04    1.70617e+04    1.55214e+03   -4.21241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84397e+03    1.44508e+05    7.41930e+05   -4.12528e+04   -5.35534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44090e+04   -4.42934e+06    8.56239e+05   -3.57310e+06   -3.31712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09728e+02   -2.03297e+02    1.78465e+01    4.33318e-06

           Step           Time
       48660000    97320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39536e+03    2.49703e+04    1.72074e+04    1.53817e+03   -4.32661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93966e+03    1.44032e+05    7.40970e+05   -4.11515e+04   -5.35206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43773e+04   -4.42711e+06    8.57695e+05   -3.56941e+06   -3.31701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.02301e+02   -1.24848e+01    4.21825e-06

           Step           Time
       48665000    97330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20148e+03    2.51209e+04    1.72725e+04    1.55756e+03   -4.40737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04400e+03    1.44180e+05    7.37338e+05   -4.12113e+04   -5.34740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44364e+04   -4.42587e+06    8.59648e+05   -3.56622e+06   -3.31678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10961e+02   -2.02889e+02   -3.15691e+01    4.36269e-06

           Step           Time
       48670000    97340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26249e+03    2.51829e+04    1.71658e+04    1.60258e+03   -4.29817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86788e+03    1.43917e+05    7.42501e+05   -4.12813e+04   -5.35688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44630e+04   -4.43050e+06    8.59422e+05   -3.57107e+06   -3.31651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10879e+02   -2.03578e+02    3.52970e+01    4.20420e-06

           Step           Time
       48675000    97350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31962e+03    2.53684e+04    1.70113e+04    1.55357e+03   -4.31621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07060e+03    1.43868e+05    7.40723e+05   -4.12315e+04   -5.35122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46480e+04   -4.42621e+06    8.58285e+05   -3.56792e+06   -3.31631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10468e+02   -2.03087e+02    6.12585e+01    4.42156e-06

           Step           Time
       48680000    97360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12962e+03    2.51143e+04    1.71177e+04    1.43674e+03   -4.31823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88244e+03    1.44633e+05    7.39146e+05   -4.12263e+04   -5.34655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46024e+04   -4.42304e+06    8.56989e+05   -3.56605e+06   -3.31612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.03036e+02    6.05481e+00    4.32988e-06

           Step           Time
       48685000    97370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56522e+03    2.49996e+04    1.71115e+04    1.58244e+03   -4.30054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85212e+03    1.43704e+05    7.38002e+05   -4.12537e+04   -5.34937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45627e+04   -4.42755e+06    8.55642e+05   -3.57191e+06   -3.31590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09512e+02   -2.03306e+02   -4.67080e+01    4.36486e-06

           Step           Time
       48690000    97380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27398e+03    2.51271e+04    1.70997e+04    1.46634e+03   -4.18003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00769e+03    1.44071e+05    7.38984e+05   -4.12606e+04   -5.34846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45896e+04   -4.42528e+06    8.57126e+05   -3.56815e+06   -3.31567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.03374e+02    8.28818e+00    4.44581e-06

           Step           Time
       48695000    97390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23531e+03    2.55233e+04    1.72834e+04    1.44961e+03   -4.25855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88668e+03    1.43667e+05    7.37793e+05   -4.12843e+04   -5.34711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47212e+04   -4.42509e+06    8.56724e+05   -3.56836e+06   -3.31545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.03607e+02   -5.72104e+00    4.24848e-06

           Step           Time
       48700000    97400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37800e+03    2.54482e+04    1.69979e+04    1.59171e+03   -4.33635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.73292e+03    1.43788e+05    7.41991e+05   -4.12678e+04   -5.35553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46491e+04   -4.42956e+06    8.58996e+05   -3.57056e+06   -3.31531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10725e+02   -2.03444e+02    2.22229e+01    4.29656e-06

           Step           Time
       48705000    97410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64628e+03    2.50108e+04    1.72811e+04    1.63012e+03   -4.21723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94727e+03    1.43210e+05    7.41501e+05   -4.12159e+04   -5.34960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46420e+04   -4.42417e+06    8.57516e+05   -3.56665e+06   -3.31511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10190e+02   -2.02935e+02    2.88824e+01    4.27541e-06

           Step           Time
       48710000    97420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24122e+03    2.49597e+04    1.71828e+04    1.52033e+03   -4.30624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93121e+03    1.44037e+05    7.39933e+05   -4.12360e+04   -5.35152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44602e+04   -4.42780e+06    8.58183e+05   -3.56961e+06   -3.31495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10431e+02   -2.03132e+02   -4.17877e+00    4.45960e-06

           Step           Time
       48715000    97430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16888e+03    2.53389e+04    1.71611e+04    1.56880e+03   -4.23223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99047e+03    1.43846e+05    7.36685e+05   -4.12465e+04   -5.34507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45380e+04   -4.42426e+06    8.56551e+05   -3.56770e+06   -3.31472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.03235e+02   -5.00253e+00    4.19514e-06

           Step           Time
       48720000    97440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24964e+03    2.51105e+04    1.73672e+04    1.60835e+03   -4.29705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04555e+03    1.44365e+05    7.38292e+05   -4.12549e+04   -5.35117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48848e+04   -4.42780e+06    8.58427e+05   -3.56938e+06   -3.31453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.03318e+02   -1.13055e+00    4.27170e-06

           Step           Time
       48725000    97450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07026e+03    2.52388e+04    1.71125e+04    1.56740e+03   -4.21351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91911e+03    1.43659e+05    7.39412e+05   -4.12385e+04   -5.35065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49206e+04   -4.42721e+06    8.57897e+05   -3.56931e+06   -3.31439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10328e+02   -2.03157e+02    5.29013e+00    4.25548e-06

           Step           Time
       48730000    97460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13735e+03    2.50677e+04    1.70123e+04    1.58067e+03   -4.16876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00490e+03    1.43937e+05    7.40058e+05   -4.12395e+04   -5.35049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47226e+04   -4.42638e+06    8.56991e+05   -3.56939e+06   -3.31414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10000e+02   -2.03166e+02    2.80388e+01    4.37484e-06

           Step           Time
       48735000    97470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31121e+03    2.53974e+04    1.69318e+04    1.51403e+03   -4.18218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98490e+03    1.43708e+05    7.39691e+05   -4.12299e+04   -5.35032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46873e+04   -4.42650e+06    8.56926e+05   -3.56958e+06   -3.31390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09976e+02   -2.03072e+02    2.53135e+01    4.33579e-06

           Step           Time
       48740000    97480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14906e+03    2.52867e+04    1.72007e+04    1.55555e+03   -4.22566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03220e+03    1.44396e+05    7.40135e+05   -4.12783e+04   -5.35061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45940e+04   -4.42577e+06    8.56863e+05   -3.56890e+06   -3.31370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09953e+02   -2.03548e+02    3.42145e+01    4.17999e-06

           Step           Time
       48745000    97490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29443e+03    2.51227e+04    1.71025e+04    1.51266e+03   -4.26162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02217e+03    1.43607e+05    7.36548e+05   -4.12063e+04   -5.34737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46444e+04   -4.42698e+06    8.59468e+05   -3.56752e+06   -3.31353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10896e+02   -2.02840e+02   -3.41456e+01    4.28595e-06

           Step           Time
       48750000    97500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22360e+03    2.47578e+04    1.69547e+04    1.55193e+03   -4.25399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00789e+03    1.43520e+05    7.37353e+05   -4.11817e+04   -5.34771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47414e+04   -4.42703e+06    8.57809e+05   -3.56922e+06   -3.31334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10296e+02   -2.02598e+02   -2.50850e+01    4.15667e-06

           Step           Time
       48755000    97510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38354e+03    2.54272e+04    1.71196e+04    1.55989e+03   -4.45763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.68085e+03    1.43351e+05    7.38803e+05   -4.12159e+04   -5.34944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44255e+04   -4.42736e+06    8.59073e+05   -3.56829e+06   -3.31320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10753e+02   -2.02935e+02   -5.12502e+01    4.26084e-06

           Step           Time
       48760000    97520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27012e+03    2.51084e+04    1.70808e+04    1.62098e+03   -4.33038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87943e+03    1.43188e+05    7.42386e+05   -4.12931e+04   -5.35163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46288e+04   -4.42609e+06    8.52886e+05   -3.57320e+06   -3.31291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08515e+02   -2.03695e+02    5.27420e+01    4.21056e-06

           Step           Time
       48765000    97530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39669e+03    2.52276e+04    1.72156e+04    1.55058e+03   -4.34986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85443e+03    1.43610e+05    7.36927e+05   -4.12210e+04   -5.34300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46413e+04   -4.42215e+06    8.58843e+05   -3.56331e+06   -3.31283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10670e+02   -2.02985e+02   -2.02270e+01    4.37977e-06

           Step           Time
       48770000    97540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15328e+03    2.52786e+04    1.72698e+04    1.65930e+03   -4.37149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02418e+03    1.43359e+05    7.40883e+05   -4.12525e+04   -5.34937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47678e+04   -4.42459e+06    8.56578e+05   -3.56802e+06   -3.31257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.03294e+02    5.02505e+01    4.37567e-06

           Step           Time
       48775000    97550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22111e+03    2.55029e+04    1.72240e+04    1.58939e+03   -4.21984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90594e+03    1.43668e+05    7.39681e+05   -4.11452e+04   -5.34737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46044e+04   -4.42333e+06    8.57126e+05   -3.56621e+06   -3.31231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10049e+02   -2.02239e+02    6.86829e+00    4.23657e-06

           Step           Time
       48780000    97560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34613e+03    2.47990e+04    1.70228e+04    1.55001e+03   -4.30131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88596e+03    1.43890e+05    7.35402e+05   -4.11442e+04   -5.34457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45267e+04   -4.42560e+06    8.53008e+05   -3.57259e+06   -3.31216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08559e+02   -2.02230e+02   -8.48722e+01    4.28188e-06

           Step           Time
       48785000    97570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12897e+03    2.49199e+04    1.71487e+04    1.53662e+03   -4.32615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07330e+03    1.44211e+05    7.41527e+05   -4.12160e+04   -5.34933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46547e+04   -4.42367e+06    8.55015e+05   -3.56866e+06   -3.31192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09285e+02   -2.02935e+02    3.31323e+01    4.38140e-06

           Step           Time
       48790000    97580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12167e+03    2.51092e+04    1.71435e+04    1.54911e+03   -4.32652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84344e+03    1.44253e+05    7.38187e+05   -4.12180e+04   -5.34818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43659e+04   -4.42615e+06    8.55832e+05   -3.57032e+06   -3.31171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09581e+02   -2.02954e+02   -4.73284e+01    4.28492e-06

           Step           Time
       48795000    97590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41956e+03    2.47871e+04    1.69805e+04    1.45124e+03   -4.44227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89077e+03    1.43939e+05    7.37052e+05   -4.12699e+04   -5.34701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45320e+04   -4.42667e+06    8.55154e+05   -3.57152e+06   -3.31157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09336e+02   -2.03466e+02   -4.65789e+01    4.09653e-06

           Step           Time
       48800000    97600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34500e+03    2.52069e+04    1.73277e+04    1.54934e+03   -4.43265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89061e+03    1.43720e+05    7.42575e+05   -4.12315e+04   -5.35220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46986e+04   -4.42555e+06    8.57873e+05   -3.56767e+06   -3.31131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10319e+02   -2.03088e+02    4.12052e+01    4.13734e-06

           Step           Time
       48805000    97610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17085e+03    2.51920e+04    1.73514e+04    1.50458e+03   -4.32409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91601e+03    1.43375e+05    7.38990e+05   -4.12396e+04   -5.34883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46399e+04   -4.42625e+06    8.58118e+05   -3.56814e+06   -3.31118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10407e+02   -2.03167e+02   -2.45119e+01    4.22048e-06

           Step           Time
       48810000    97620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04308e+03    2.48970e+04    1.72059e+04    1.50088e+03   -4.24745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91273e+03    1.43521e+05    7.38057e+05   -4.12565e+04   -5.34543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48320e+04   -4.42396e+06    8.57497e+05   -3.56646e+06   -3.31098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10183e+02   -2.03334e+02   -3.77591e+00    4.23896e-06

           Step           Time
       48815000    97630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00451e+03    2.55838e+04    1.71688e+04    1.48285e+03   -4.39500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00031e+03    1.43453e+05    7.35175e+05   -4.12279e+04   -5.34538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46069e+04   -4.42653e+06    8.57956e+05   -3.56857e+06   -3.31074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10349e+02   -2.03053e+02   -5.01154e+01    4.36704e-06

           Step           Time
       48820000    97640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32775e+03    2.50327e+04    1.71321e+04    1.48687e+03   -4.16813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09570e+03    1.43980e+05    7.38559e+05   -4.12320e+04   -5.34791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45726e+04   -4.42513e+06    8.56132e+05   -3.56899e+06   -3.31055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09689e+02   -2.03093e+02    2.96857e+01    4.30743e-06

           Step           Time
       48825000    97650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05576e+03    2.52732e+04    1.72746e+04    1.62154e+03   -4.30243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01243e+03    1.43384e+05    7.43012e+05   -4.11792e+04   -5.35198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46083e+04   -4.42522e+06    8.58957e+05   -3.56626e+06   -3.31039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10711e+02   -2.02573e+02    5.60741e+01    4.23097e-06

           Step           Time
       48830000    97660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37372e+03    2.54410e+04    1.72554e+04    1.53422e+03   -4.26782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.78353e+03    1.42829e+05    7.39993e+05   -4.11902e+04   -5.34853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46622e+04   -4.42511e+06    8.59776e+05   -3.56534e+06   -3.31014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11007e+02   -2.02681e+02   -1.72814e+01    4.31146e-06

           Step           Time
       48835000    97670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34605e+03    2.49031e+04    1.72426e+04    1.66893e+03   -4.39861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91174e+03    1.43766e+05    7.41578e+05   -4.11869e+04   -5.35066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48752e+04   -4.42496e+06    8.54925e+05   -3.57003e+06   -3.30988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09253e+02   -2.02649e+02    2.53403e+01    4.21508e-06

           Step           Time
       48840000    97680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99544e+03    2.55611e+04    1.73494e+04    1.56738e+03   -4.29399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89074e+03    1.43250e+05    7.39560e+05   -4.12450e+04   -5.34886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45952e+04   -4.42563e+06    8.56796e+05   -3.56883e+06   -3.30972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.03221e+02    6.12880e+00    4.27316e-06

           Step           Time
       48845000    97690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12078e+03    2.50495e+04    1.73001e+04    1.52396e+03   -4.45691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96273e+03    1.43470e+05    7.41854e+05   -4.12018e+04   -5.35487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50279e+04   -4.42922e+06    8.53321e+05   -3.57590e+06   -3.30957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08672e+02   -2.02796e+02   -2.42282e+00    4.25963e-06

           Step           Time
       48850000    97700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07209e+03    2.47214e+04    1.73274e+04    1.61231e+03   -4.28083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89487e+03    1.43984e+05    7.41038e+05   -4.12382e+04   -5.35716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45737e+04   -4.43245e+06    8.57201e+05   -3.57525e+06   -3.30944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.03153e+02   -5.13266e+00    4.32658e-06

Writing checkpoint, step 48853700 at Tue Apr  2 19:45:13 2024


           Step           Time
       48855000    97710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.91714e+03    2.54017e+04    1.70077e+04    1.54416e+03   -4.33912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00011e+03    1.44221e+05    7.41125e+05   -4.12352e+04   -5.35229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44299e+04   -4.42722e+06    8.55895e+05   -3.57132e+06   -3.30919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09603e+02   -2.03124e+02    4.78993e+01    4.26085e-06

           Step           Time
       48860000    97720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10492e+03    2.51844e+04    1.70782e+04    1.56438e+03   -4.19817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98034e+03    1.44591e+05    7.43354e+05   -4.11625e+04   -5.35162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47470e+04   -4.42337e+06    8.58064e+05   -3.56531e+06   -3.30900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.02409e+02    3.30079e+01    4.33013e-06

           Step           Time
       48865000    97730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27357e+03    2.48116e+04    1.70823e+04    1.61520e+03   -4.16513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95946e+03    1.43992e+05    7.39156e+05   -4.11124e+04   -5.34956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46918e+04   -4.42625e+06    8.58599e+05   -3.56765e+06   -3.30882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10581e+02   -2.01917e+02   -4.92470e+01    4.24258e-06

           Step           Time
       48870000    97740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28096e+03    2.51787e+04    1.72053e+04    1.57017e+03   -4.38432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96695e+03    1.43753e+05    7.38239e+05   -4.12196e+04   -5.34566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47860e+04   -4.42329e+06    8.57430e+05   -3.56586e+06   -3.30857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10159e+02   -2.02970e+02    1.93121e+01    4.34511e-06

           Step           Time
       48875000    97750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99093e+03    2.54238e+04    1.71341e+04    1.55827e+03   -4.35763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94242e+03    1.43639e+05    7.40438e+05   -4.12245e+04   -5.35114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44475e+04   -4.42715e+06    8.56673e+05   -3.57048e+06   -3.30834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09885e+02   -2.03019e+02    2.46449e+01    4.21906e-06

           Step           Time
       48880000    97760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05037e+03    2.52181e+04    1.70500e+04    1.55365e+03   -4.19271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95859e+03    1.43812e+05    7.37796e+05   -4.12887e+04   -5.34985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42455e+04   -4.42865e+06    8.58298e+05   -3.57035e+06   -3.30824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10473e+02   -2.03651e+02   -2.28490e+01    4.37023e-06

           Step           Time
       48885000    97770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14356e+03    2.53840e+04    1.72444e+04    1.49026e+03   -4.30257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03708e+03    1.44186e+05    7.38725e+05   -4.11484e+04   -5.34746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45270e+04   -4.42417e+06    8.55642e+05   -3.56853e+06   -3.30794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09512e+02   -2.02271e+02   -7.90851e+00    4.30699e-06

           Step           Time
       48890000    97780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09638e+03    2.55413e+04    1.70749e+04    1.60640e+03   -4.14058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03706e+03    1.44168e+05    7.35735e+05   -4.13142e+04   -5.34248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44197e+04   -4.42225e+06    8.56040e+05   -3.56621e+06   -3.30768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09656e+02   -2.03902e+02    3.18629e+01    4.24832e-06

           Step           Time
       48895000    97790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16891e+03    2.51518e+04    1.69572e+04    1.49337e+03   -4.18453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93407e+03    1.43689e+05    7.39046e+05   -4.12515e+04   -5.34820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45888e+04   -4.42561e+06    8.55764e+05   -3.56984e+06   -3.30754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09556e+02   -2.03284e+02   -2.85835e+00    4.34514e-06

           Step           Time
       48900000    97800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20834e+03    2.56687e+04    1.71704e+04    1.63556e+03   -4.18669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93688e+03    1.43528e+05    7.38941e+05   -4.12024e+04   -5.34769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47791e+04   -4.42421e+06    8.56580e+05   -3.56763e+06   -3.30733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09851e+02   -2.02801e+02   -1.37787e-02    4.25087e-06

           Step           Time
       48905000    97810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41939e+03    2.47556e+04    1.71746e+04    1.55349e+03   -4.36201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86116e+03    1.43622e+05    7.38514e+05   -4.12478e+04   -5.35009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47776e+04   -4.42803e+06    8.54318e+05   -3.57371e+06   -3.30714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09033e+02   -2.03248e+02   -5.41561e+01    4.38701e-06

           Step           Time
       48910000    97820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99184e+03    2.50613e+04    1.73153e+04    1.54544e+03   -4.31219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93690e+03    1.43955e+05    7.39866e+05   -4.12633e+04   -5.35396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45216e+04   -4.43034e+06    8.55814e+05   -3.57453e+06   -3.30695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09574e+02   -2.03401e+02   -1.09335e+01    4.29623e-06

           Step           Time
       48915000    97830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10941e+03    2.54700e+04    1.72059e+04    1.48279e+03   -4.32191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93334e+03    1.43704e+05    7.40293e+05   -4.11968e+04   -5.34824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49482e+04   -4.42361e+06    8.54428e+05   -3.56918e+06   -3.30675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09073e+02   -2.02746e+02    1.77041e+01    4.37004e-06

           Step           Time
       48920000    97840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12075e+03    2.50885e+04    1.71609e+04    1.45513e+03   -4.43502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95588e+03    1.43793e+05    7.35682e+05   -4.12245e+04   -5.34327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46703e+04   -4.42401e+06    8.54500e+05   -3.56951e+06   -3.30655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09099e+02   -2.03019e+02   -3.12617e+01    4.37955e-06

           Step           Time
       48925000    97850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08644e+03    2.55530e+04    1.73966e+04    1.49071e+03   -4.36338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94489e+03    1.43524e+05    7.40547e+05   -4.12679e+04   -5.35085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45951e+04   -4.42634e+06    8.57023e+05   -3.56932e+06   -3.30633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10012e+02   -2.03446e+02    2.24566e+01    4.36189e-06

           Step           Time
       48930000    97860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11180e+03    2.53287e+04    1.72517e+04    1.56494e+03   -4.34278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06755e+03    1.43399e+05    7.38666e+05   -4.12308e+04   -5.35004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46755e+04   -4.42755e+06    8.56944e+05   -3.57060e+06   -3.30609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09983e+02   -2.03081e+02   -5.37094e+00    4.28814e-06

           Step           Time
       48935000    97870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13145e+03    2.51024e+04    1.71405e+04    1.47830e+03   -4.17600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00643e+03    1.43358e+05    7.40263e+05   -4.12419e+04   -5.35258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43639e+04   -4.42915e+06    8.56038e+05   -3.57312e+06   -3.30591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09655e+02   -2.03190e+02    1.02157e+01    4.42390e-06

           Step           Time
       48940000    97880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34904e+03    2.51343e+04    1.71429e+04    1.50731e+03   -4.40534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85302e+03    1.43070e+05    7.36062e+05   -4.12082e+04   -5.34534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44014e+04   -4.42643e+06    8.57544e+05   -3.56889e+06   -3.30578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10200e+02   -2.02859e+02   -4.20023e+01    4.45886e-06

           Step           Time
       48945000    97890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14349e+03    2.49125e+04    1.71068e+04    1.52560e+03   -4.28303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91766e+03    1.43647e+05    7.42158e+05   -4.12593e+04   -5.35428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46002e+04   -4.42881e+06    8.57994e+05   -3.57082e+06   -3.30554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10363e+02   -2.03362e+02    2.95003e+01    4.39416e-06

           Step           Time
       48950000    97900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12679e+03    2.55000e+04    1.73810e+04    1.60663e+03   -4.42203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91123e+03    1.43717e+05    7.39349e+05   -4.12104e+04   -5.34963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48473e+04   -4.42583e+06    8.57932e+05   -3.56789e+06   -3.30537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10340e+02   -2.02880e+02    1.32413e+01    4.42895e-06

           Step           Time
       48955000    97910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20416e+03    2.54230e+04    1.72003e+04    1.47385e+03   -4.33905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96347e+03    1.43387e+05    7.39821e+05   -4.13002e+04   -5.34776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47859e+04   -4.42414e+06    8.57485e+05   -3.56665e+06   -3.30515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.03764e+02    2.86521e+01    4.33287e-06

           Step           Time
       48960000    97920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63293e+03    2.51873e+04    1.72687e+04    1.60429e+03   -4.31160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98410e+03    1.43233e+05    7.33314e+05   -4.11827e+04   -5.34034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45927e+04   -4.42302e+06    8.56724e+05   -3.56629e+06   -3.30491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.02608e+02   -9.42714e+01    4.50355e-06

           Step           Time
       48965000    97930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26689e+03    2.50091e+04    1.73029e+04    1.53241e+03   -4.14889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88575e+03    1.44168e+05    7.37564e+05   -4.12114e+04   -5.34242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47532e+04   -4.42030e+06    8.57708e+05   -3.56259e+06   -3.30471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10259e+02   -2.02890e+02   -2.49295e+00    4.29924e-06

           Step           Time
       48970000    97940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.35990e+03    2.52680e+04    1.73232e+04    1.49171e+03   -4.23788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89581e+03    1.43470e+05    7.35366e+05   -4.12078e+04   -5.34331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46755e+04   -4.42391e+06    8.56411e+05   -3.56750e+06   -3.30449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09790e+02   -2.02854e+02   -3.60309e+01    4.39212e-06

           Step           Time
       48975000    97950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.49702e+03    2.52559e+04    1.72677e+04    1.51248e+03   -4.27243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94970e+03    1.43162e+05    7.35027e+05   -4.12200e+04   -5.34217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47420e+04   -4.42325e+06    8.57700e+05   -3.56555e+06   -3.30434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10256e+02   -2.02974e+02   -4.49916e+01    4.30620e-06

           Step           Time
       48980000    97960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85427e+03    2.50332e+04    1.74091e+04    1.55542e+03   -4.36359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94244e+03    1.43904e+05    7.41620e+05   -4.12652e+04   -5.35486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47588e+04   -4.42941e+06    8.56043e+05   -3.57337e+06   -3.30410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.03419e+02    3.30959e+01    4.37601e-06

           Step           Time
       48985000    97970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22426e+03    2.51344e+04    1.68885e+04    1.48832e+03   -4.36320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13277e+03    1.43778e+05    7.36590e+05   -4.12848e+04   -5.34547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44562e+04   -4.42543e+06    8.57722e+05   -3.56771e+06   -3.30389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10264e+02   -2.03613e+02   -2.65511e+01    4.42939e-06

           Step           Time
       48990000    97980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12273e+03    2.51631e+04    1.71791e+04    1.51885e+03   -4.35325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95007e+03    1.43939e+05    7.39093e+05   -4.12506e+04   -5.34912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44738e+04   -4.42628e+06    8.58992e+05   -3.56729e+06   -3.30374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10724e+02   -2.03276e+02   -1.07771e+01    4.29479e-06

           Step           Time
       48995000    97990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32245e+03    2.53704e+04    1.71867e+04    1.59796e+03   -4.34277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94451e+03    1.43724e+05    7.37530e+05   -4.13149e+04   -5.35120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44867e+04   -4.42970e+06    8.57958e+05   -3.57174e+06   -3.30350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10350e+02   -2.03909e+02   -1.25692e+01    4.25180e-06

           Step           Time
       49000000    98000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30235e+03    2.56393e+04    1.73797e+04    1.53052e+03   -4.22474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04193e+03    1.43003e+05    7.40418e+05   -4.12064e+04   -5.34877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48646e+04   -4.42403e+06    8.59010e+05   -3.56502e+06   -3.30329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10730e+02   -2.02841e+02    4.54165e+01    4.50681e-06

           Step           Time
       49005000    98010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09236e+03    2.46517e+04    1.70930e+04    1.58491e+03   -4.20738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89002e+03    1.43643e+05    7.41650e+05   -4.12373e+04   -5.35465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45775e+04   -4.42991e+06    8.56065e+05   -3.57385e+06   -3.30315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09665e+02   -2.03144e+02    1.48558e+01    4.43573e-06

           Step           Time
       49010000    98020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25413e+03    2.51209e+04    1.71265e+04    1.51365e+03   -4.35692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96080e+03    1.44035e+05    7.41423e+05   -4.11721e+04   -5.35421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47322e+04   -4.42857e+06    8.59171e+05   -3.56940e+06   -3.30297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10788e+02   -2.02503e+02   -2.27909e+01    4.40454e-06

           Step           Time
       49015000    98030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12521e+03    2.53983e+04    1.70232e+04    1.48836e+03   -4.34132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97304e+03    1.43668e+05    7.36437e+05   -4.11282e+04   -5.34378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45380e+04   -4.42360e+06    8.57281e+05   -3.56632e+06   -3.30277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10105e+02   -2.02072e+02   -6.37460e+01    4.39926e-06

           Step           Time
       49020000    98040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.55522e+03    2.59531e+04    1.70935e+04    1.60840e+03   -4.37225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93898e+03    1.43669e+05    7.39445e+05   -4.11837e+04   -5.34728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47625e+04   -4.42281e+06    8.57716e+05   -3.56510e+06   -3.30248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10262e+02   -2.02618e+02    7.25537e+00    4.33222e-06

           Step           Time
       49025000    98050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03559e+03    2.50280e+04    1.70388e+04    1.53401e+03   -4.44021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97873e+03    1.43817e+05    7.38080e+05   -4.12522e+04   -5.34946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46838e+04   -4.42795e+06    8.56621e+05   -3.57133e+06   -3.30234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09866e+02   -2.03291e+02   -1.99058e+01    4.35911e-06

           Step           Time
       49030000    98060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98464e+03    2.53980e+04    1.71116e+04    1.50648e+03   -4.30108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99743e+03    1.44020e+05    7.37827e+05   -4.11904e+04   -5.34911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45401e+04   -4.42722e+06    8.55274e+05   -3.57195e+06   -3.30209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09379e+02   -2.02684e+02   -5.82723e+01    4.36191e-06

           Step           Time
       49035000    98070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28896e+03    2.52460e+04    1.70154e+04    1.56860e+03   -4.28898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92352e+03    1.43742e+05    7.36683e+05   -4.12328e+04   -5.34947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46599e+04   -4.42887e+06    8.56407e+05   -3.57246e+06   -3.30199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09788e+02   -2.03100e+02   -4.89089e+01    4.40423e-06

           Step           Time
       49040000    98080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28452e+03    2.47977e+04    1.71097e+04    1.54242e+03   -4.27578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09071e+03    1.44262e+05    7.37252e+05   -4.11948e+04   -5.34915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44833e+04   -4.42780e+06    8.56759e+05   -3.57104e+06   -3.30174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09916e+02   -2.02727e+02   -2.99680e+01    4.39109e-06

           Step           Time
       49045000    98090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04268e+03    2.48989e+04    1.71601e+04    1.60787e+03   -4.30779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97820e+03    1.44364e+05    7.38115e+05   -4.11561e+04   -5.34767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47767e+04   -4.42519e+06    8.56346e+05   -3.56885e+06   -3.30155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.02346e+02   -4.91294e+01    4.36305e-06

           Step           Time
       49050000    98100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05299e+03    2.52419e+04    1.74233e+04    1.51454e+03   -4.32124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88284e+03    1.44062e+05    7.36957e+05   -4.11993e+04   -5.34721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46667e+04   -4.42593e+06    8.56007e+05   -3.56992e+06   -3.30131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09644e+02   -2.02771e+02   -7.05897e+01    4.45786e-06

           Step           Time
       49055000    98110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11666e+03    2.46258e+04    1.70765e+04    1.49257e+03   -4.32825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94980e+03    1.43797e+05    7.38384e+05   -4.11934e+04   -5.34925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46186e+04   -4.42771e+06    8.57479e+05   -3.57023e+06   -3.30114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.02713e+02   -3.99510e+01    4.54261e-06

           Step           Time
       49060000    98120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06825e+03    2.52153e+04    1.71652e+04    1.61083e+03   -4.45281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98964e+03    1.43664e+05    7.38130e+05   -4.11673e+04   -5.34556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47781e+04   -4.42356e+06    8.58065e+05   -3.56549e+06   -3.30089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10388e+02   -2.02457e+02   -1.71785e+01    4.44320e-06

Writing checkpoint, step 49063500 at Tue Apr  2 20:00:13 2024


           Step           Time
       49065000    98130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12302e+03    2.51128e+04    1.71067e+04    1.56451e+03   -4.16628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95152e+03    1.43487e+05    7.42030e+05   -4.13097e+04   -5.35584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46200e+04   -4.43032e+06    8.54291e+05   -3.57603e+06   -3.30067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09023e+02   -2.03858e+02    2.53554e+01    4.32703e-06

           Step           Time
       49070000    98140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12694e+03    2.50703e+04    1.72999e+04    1.55333e+03   -4.36868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09367e+03    1.43606e+05    7.39242e+05   -4.12525e+04   -5.35103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45050e+04   -4.42816e+06    8.57644e+05   -3.57051e+06   -3.30050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10236e+02   -2.03295e+02    8.54539e+00    4.48308e-06

           Step           Time
       49075000    98150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04014e+03    2.53605e+04    1.72717e+04    1.61868e+03   -4.31522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99945e+03    1.43708e+05    7.38057e+05   -4.11791e+04   -5.34480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47693e+04   -4.42247e+06    8.58578e+05   -3.56389e+06   -3.30027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10574e+02   -2.02573e+02   -1.97763e+01    4.39126e-06

           Step           Time
       49080000    98160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.80326e+03    2.49818e+04    1.71393e+04    1.62370e+03   -4.22202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.09018e+03    1.43927e+05    7.42339e+05   -4.12365e+04   -5.35595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44234e+04   -4.43008e+06    8.55445e+05   -3.57464e+06   -3.30006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09441e+02   -2.03137e+02    7.15466e+01    4.27759e-06

           Step           Time
       49085000    98170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99734e+03    2.53973e+04    1.71225e+04    1.65544e+03   -4.22346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95246e+03    1.44046e+05    7.41453e+05   -4.12962e+04   -5.34790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48716e+04   -4.42193e+06    8.56079e+05   -3.56585e+06   -3.29982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09670e+02   -2.03725e+02    7.98752e+01    4.42810e-06

           Step           Time
       49090000    98180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08079e+03    2.50768e+04    1.71973e+04    1.53781e+03   -4.44359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87026e+03    1.44329e+05    7.40888e+05   -4.13032e+04   -5.35392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48472e+04   -4.42883e+06    8.58282e+05   -3.57055e+06   -3.29967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.03794e+02    3.53443e+01    4.42176e-06

           Step           Time
       49095000    98190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17011e+03    2.49885e+04    1.69483e+04    1.44195e+03   -4.32051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91435e+03    1.43730e+05    7.40224e+05   -4.13093e+04   -5.35312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44998e+04   -4.42984e+06    8.59017e+05   -3.57082e+06   -3.29944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10733e+02   -2.03854e+02    1.38508e+01    4.45201e-06

           Step           Time
       49100000    98200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20371e+03    2.52627e+04    1.71569e+04    1.51453e+03   -4.30095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87278e+03    1.44141e+05    7.38061e+05   -4.12234e+04   -5.34395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46503e+04   -4.42161e+06    8.57793e+05   -3.56381e+06   -3.29919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10290e+02   -2.03008e+02    4.88354e+00    4.44895e-06

           Step           Time
       49105000    98210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90938e+03    2.55578e+04    1.72128e+04    1.51343e+03   -4.34535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87462e+03    1.43441e+05    7.40640e+05   -4.12565e+04   -5.35184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47333e+04   -4.42756e+06    8.59399e+05   -3.56816e+06   -3.29908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10871e+02   -2.03334e+02    1.51946e+01    4.41588e-06

           Step           Time
       49110000    98220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17262e+03    2.51102e+04    1.70342e+04    1.51887e+03   -4.21741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14240e+03    1.44751e+05    7.40067e+05   -4.12207e+04   -5.35004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42941e+04   -4.42539e+06    8.59056e+05   -3.56634e+06   -3.29884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10747e+02   -2.02982e+02    2.28702e+01    4.33368e-06

           Step           Time
       49115000    98230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16087e+03    2.51439e+04    1.70666e+04    1.57405e+03   -4.35341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92748e+03    1.43777e+05    7.37440e+05   -4.12316e+04   -5.34390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47665e+04   -4.42263e+06    8.55882e+05   -3.56675e+06   -3.29867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.03089e+02    1.60716e+01    4.39636e-06

           Step           Time
       49120000    98240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26237e+03    2.50542e+04    1.70933e+04    1.62185e+03   -4.31960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93366e+03    1.43272e+05    7.41716e+05   -4.12226e+04   -5.35325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47162e+04   -4.42812e+06    8.56903e+05   -3.57122e+06   -3.29839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09968e+02   -2.03000e+02    2.07278e+01    4.34744e-06

           Step           Time
       49125000    98250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.02609e+03    2.50103e+04    1.71007e+04    1.52228e+03   -4.44217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05802e+03    1.44311e+05    7.40067e+05   -4.12077e+04   -5.35003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46338e+04   -4.42595e+06    8.56386e+05   -3.56956e+06   -3.29819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09781e+02   -2.02854e+02    3.46092e+00    4.46650e-06

           Step           Time
       49130000    98260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21047e+03    2.51721e+04    1.71316e+04    1.40508e+03   -4.29314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85707e+03    1.44117e+05    7.36039e+05   -4.12091e+04   -5.34521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45466e+04   -4.42523e+06    8.56472e+05   -3.56876e+06   -3.29805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09812e+02   -2.02868e+02   -7.27120e+01    4.32705e-06

           Step           Time
       49135000    98270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05847e+03    2.50160e+04    1.70748e+04    1.60285e+03   -4.41515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93880e+03    1.44215e+05    7.36046e+05   -4.11760e+04   -5.34514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45601e+04   -4.42522e+06    8.55614e+05   -3.56961e+06   -3.29780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09502e+02   -2.02542e+02   -4.15567e+01    4.35719e-06

           Step           Time
       49140000    98280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09248e+03    2.53946e+04    1.71499e+04    1.46328e+03   -4.24169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91604e+03    1.44196e+05    7.44280e+05   -4.12214e+04   -5.35431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46319e+04   -4.42565e+06    8.58232e+05   -3.56742e+06   -3.29754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10449e+02   -2.02988e+02    8.60463e+01    4.40237e-06

           Step           Time
       49145000    98290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13458e+03    2.50408e+04    1.72254e+04    1.54876e+03   -4.39243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90776e+03    1.43708e+05    7.40471e+05   -4.12614e+04   -5.35196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48487e+04   -4.42773e+06    8.57523e+05   -3.57020e+06   -3.29740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.03382e+02    3.20217e+01    4.47468e-06

           Step           Time
       49150000    98300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08798e+03    2.50368e+04    1.71036e+04    1.57093e+03   -4.36456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.08723e+03    1.44039e+05    7.39226e+05   -4.12589e+04   -5.35229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45932e+04   -4.42917e+06    8.57267e+05   -3.57190e+06   -3.29719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.03357e+02   -1.24720e+01    4.30579e-06

           Step           Time
       49155000    98310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10774e+03    2.53264e+04    1.72349e+04    1.55514e+03   -4.32437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94998e+03    1.43955e+05    7.41692e+05   -4.12367e+04   -5.35273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45689e+04   -4.42690e+06    8.54542e+05   -3.57235e+06   -3.29693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09114e+02   -2.03139e+02    3.47008e+01    4.36697e-06

           Step           Time
       49160000    98320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01308e+03    2.51940e+04    1.70687e+04    1.54940e+03   -4.28690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00140e+03    1.43492e+05    7.36621e+05   -4.12839e+04   -5.34778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46516e+04   -4.42776e+06    8.56537e+05   -3.57122e+06   -3.29681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09836e+02   -2.03604e+02   -2.95351e+01    4.20289e-06

           Step           Time
       49165000    98330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92609e+03    2.50276e+04    1.70194e+04    1.55695e+03   -4.41624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18485e+03    1.44134e+05    7.47594e+05   -4.13135e+04   -5.36024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47744e+04   -4.42875e+06    8.58035e+05   -3.57072e+06   -3.29661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10378e+02   -2.03896e+02    1.29225e+02    4.49492e-06

           Step           Time
       49170000    98340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24031e+03    2.52411e+04    1.70820e+04    1.49912e+03   -4.30214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89807e+03    1.43917e+05    7.41131e+05   -4.12488e+04   -5.35789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48316e+04   -4.43260e+06    8.56946e+05   -3.57566e+06   -3.29636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09984e+02   -2.03258e+02   -3.31816e+01    4.38069e-06

           Step           Time
       49175000    98350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07320e+03    2.50858e+04    1.71786e+04    1.50844e+03   -4.20543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10031e+03    1.44308e+05    7.40595e+05   -4.13243e+04   -5.35606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48006e+04   -4.43094e+06    8.58282e+05   -3.57266e+06   -3.29621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10467e+02   -2.04002e+02    5.73922e+01    4.38455e-06

           Step           Time
       49180000    98360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11141e+03    2.52490e+04    1.71912e+04    1.51779e+03   -4.31156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03769e+03    1.43880e+05    7.43562e+05   -4.11780e+04   -5.35624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43539e+04   -4.42882e+06    8.56967e+05   -3.57185e+06   -3.29594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09991e+02   -2.02562e+02    3.05071e+01    4.37183e-06

           Step           Time
       49185000    98370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20836e+03    2.51103e+04    1.71062e+04    1.42872e+03   -4.29599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86196e+03    1.43754e+05    7.40421e+05   -4.12314e+04   -5.35158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42538e+04   -4.42797e+06    8.59443e+05   -3.56852e+06   -3.29576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10887e+02   -2.03087e+02   -1.31196e+01    4.42953e-06

           Step           Time
       49190000    98380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26219e+03    2.50876e+04    1.70706e+04    1.55544e+03   -4.20532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93548e+03    1.43669e+05    7.36824e+05   -4.11961e+04   -5.34617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44708e+04   -4.42569e+06    8.57153e+05   -3.56854e+06   -3.29565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10059e+02   -2.02739e+02   -3.15368e+01    4.30810e-06

           Step           Time
       49195000    98390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25150e+03    2.50850e+04    1.71580e+04    1.49821e+03   -4.32947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00670e+03    1.43629e+05    7.39544e+05   -4.12846e+04   -5.34934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46190e+04   -4.42617e+06    8.57482e+05   -3.56868e+06   -3.29542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10177e+02   -2.03611e+02    3.92764e+01    4.53799e-06

           Step           Time
       49200000    98400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05081e+03    2.52796e+04    1.71022e+04    1.53077e+03   -4.22789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95815e+03    1.44151e+05    7.37347e+05   -4.12208e+04   -5.35047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44235e+04   -4.42907e+06    8.57337e+05   -3.57174e+06   -3.29519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10125e+02   -2.02983e+02   -5.19696e+01    4.42713e-06

           Step           Time
       49205000    98410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41395e+03    2.58218e+04    1.70587e+04    1.50818e+03   -4.43209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89291e+03    1.42845e+05    7.37198e+05   -4.12226e+04   -5.34696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47125e+04   -4.42616e+06    8.54316e+05   -3.57184e+06   -3.29496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09032e+02   -2.03001e+02   -5.54501e+01    4.34851e-06

           Step           Time
       49210000    98420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25233e+03    2.54856e+04    1.68715e+04    1.56941e+03   -4.29134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91340e+03    1.43826e+05    7.39520e+05   -4.12252e+04   -5.34875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46744e+04   -4.42515e+06    8.57381e+05   -3.56777e+06   -3.29480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10141e+02   -2.03025e+02    7.57921e+00    4.36959e-06

           Step           Time
       49215000    98430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22813e+03    2.53162e+04    1.71297e+04    1.48725e+03   -4.32874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94081e+03    1.44005e+05    7.38770e+05   -4.12397e+04   -5.34907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48111e+04   -4.42595e+06    8.57979e+05   -3.56797e+06   -3.29455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10357e+02   -2.03169e+02   -3.55621e+01    4.40732e-06

           Step           Time
       49220000    98440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13712e+03    2.51246e+04    1.69889e+04    1.49855e+03   -4.30368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10621e+03    1.43550e+05    7.39860e+05   -4.12700e+04   -5.34879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45686e+04   -4.42553e+06    8.56434e+05   -3.56910e+06   -3.29440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09798e+02   -2.03467e+02    4.93959e+01    4.34076e-06

           Step           Time
       49225000    98450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23138e+03    2.54687e+04    1.71484e+04    1.70412e+03   -4.43908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84920e+03    1.44097e+05    7.36271e+05   -4.12467e+04   -5.34677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47222e+04   -4.42597e+06    8.56972e+05   -3.56899e+06   -3.29415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09993e+02   -2.03237e+02   -4.67505e+01    4.37914e-06

           Step           Time
       49230000    98460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34157e+03    2.49553e+04    1.72819e+04    1.60857e+03   -4.35610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02608e+03    1.43930e+05    7.40021e+05   -4.12422e+04   -5.34973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45032e+04   -4.42566e+06    8.58143e+05   -3.56752e+06   -3.29404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10417e+02   -2.03193e+02    1.99215e+01    4.35470e-06

           Step           Time
       49235000    98470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15044e+03    2.50577e+04    1.69901e+04    1.57979e+03   -4.35437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89242e+03    1.44150e+05    7.39054e+05   -4.12389e+04   -5.35130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46120e+04   -4.42841e+06    8.55477e+05   -3.57293e+06   -3.29379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09452e+02   -2.03161e+02   -1.81556e+01    4.30888e-06

           Step           Time
       49240000    98480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15418e+03    2.52087e+04    1.72112e+04    1.54240e+03   -4.34823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91404e+03    1.43847e+05    7.40323e+05   -4.12049e+04   -5.35029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49230e+04   -4.42572e+06    8.56184e+05   -3.56954e+06   -3.29352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09708e+02   -2.02826e+02    1.17480e+01    4.41358e-06

           Step           Time
       49245000    98490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.85244e+03    2.55890e+04    1.71078e+04    1.54971e+03   -4.27953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96925e+03    1.44120e+05    7.38793e+05   -4.12632e+04   -5.34798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44926e+04   -4.42504e+06    8.58367e+05   -3.56668e+06   -3.29332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10498e+02   -2.03399e+02    3.96183e+01    4.40997e-06

           Step           Time
       49250000    98500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50280e+03    2.52956e+04    1.71116e+04    1.57892e+03   -4.34091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95061e+03    1.43221e+05    7.35725e+05   -4.12524e+04   -5.34302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47237e+04   -4.42350e+06    8.57248e+05   -3.56626e+06   -3.29316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10093e+02   -2.03293e+02   -4.39081e+01    4.52587e-06

           Step           Time
       49255000    98510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09978e+03    2.54252e+04    1.71090e+04    1.53982e+03   -4.41988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01059e+03    1.43576e+05    7.36809e+05   -4.12345e+04   -5.34766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47663e+04   -4.42698e+06    8.55357e+05   -3.57163e+06   -3.29290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09409e+02   -2.03117e+02   -3.18309e+01    4.32551e-06

           Step           Time
       49260000    98520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30129e+03    2.50394e+04    1.72196e+04    1.59649e+03   -4.29992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80656e+03    1.43875e+05    7.37943e+05   -4.12215e+04   -5.34995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46038e+04   -4.42808e+06    8.54807e+05   -3.57328e+06   -3.29272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09210e+02   -2.02989e+02   -6.75166e+01    4.36871e-06

           Step           Time
       49265000    98530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16453e+03    2.56055e+04    1.69072e+04    1.53396e+03   -4.33334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89077e+03    1.43405e+05    7.40953e+05   -4.11946e+04   -5.35287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42118e+04   -4.42872e+06    8.57267e+05   -3.57146e+06   -3.29254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10100e+02   -2.02725e+02    6.23573e+00    4.36584e-06

           Step           Time
       49270000    98540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31092e+03    2.55539e+04    1.73506e+04    1.58289e+03   -4.39818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94305e+03    1.43041e+05    7.40220e+05   -4.11792e+04   -5.35040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43436e+04   -4.42663e+06    8.59788e+05   -3.56685e+06   -3.29238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11012e+02   -2.02574e+02   -1.36534e+01    4.25128e-06

Writing checkpoint, step 49271700 at Tue Apr  2 20:15:16 2024


           Step           Time
       49275000    98550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31311e+03    2.49780e+04    1.70443e+04    1.58128e+03   -4.35858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07125e+03    1.43676e+05    7.38318e+05   -4.12459e+04   -5.34816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47908e+04   -4.42599e+06    8.58747e+05   -3.56725e+06   -3.29213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10635e+02   -2.03229e+02   -1.53128e+01    4.25051e-06

           Step           Time
       49280000    98560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.71957e+03    2.49584e+04    1.71416e+04    1.55727e+03   -4.26966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97209e+03    1.43833e+05    7.38899e+05   -4.12166e+04   -5.35171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47398e+04   -4.42937e+06    8.54487e+05   -3.57489e+06   -3.29198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09094e+02   -2.02941e+02   -5.44761e+01    4.30846e-06

           Step           Time
       49285000    98570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98840e+03    2.51281e+04    1.70054e+04    1.53762e+03   -4.27567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92917e+03    1.43763e+05    7.38594e+05   -4.11590e+04   -5.34712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49762e+04   -4.42464e+06    8.57364e+05   -3.56727e+06   -3.29175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.02375e+02   -9.34326e+00    4.27418e-06

           Step           Time
       49290000    98580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25612e+03    2.53326e+04    1.71498e+04    1.63284e+03   -4.30309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87578e+03    1.43784e+05    7.39424e+05   -4.12366e+04   -5.34659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46197e+04   -4.42305e+06    8.58264e+05   -3.56479e+06   -3.29150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10460e+02   -2.03137e+02    5.56774e+01    4.40825e-06

           Step           Time
       49295000    98590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04461e+03    2.54289e+04    1.70883e+04    1.46846e+03   -4.30454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82990e+03    1.43644e+05    7.43639e+05   -4.12270e+04   -5.35658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46783e+04   -4.42929e+06    8.55301e+05   -3.57399e+06   -3.29125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09389e+02   -2.03044e+02    3.82240e+01    4.45157e-06

           Step           Time
       49300000    98600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08398e+03    2.47577e+04    1.71095e+04    1.55623e+03   -4.37687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94538e+03    1.43683e+05    7.40655e+05   -4.13233e+04   -5.35495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46138e+04   -4.43125e+06    8.56783e+05   -3.57447e+06   -3.29110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09925e+02   -2.03992e+02    1.83275e+01    4.41391e-06

           Step           Time
       49305000    98610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10076e+03    2.52988e+04    1.73477e+04    1.62008e+03   -4.29776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97971e+03    1.43619e+05    7.39195e+05   -4.12290e+04   -5.34601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.50215e+04   -4.42235e+06    8.56570e+05   -3.56578e+06   -3.29090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09848e+02   -2.03063e+02    2.99691e+01    4.28234e-06

           Step           Time
       49310000    98620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22691e+03    2.55494e+04    1.71389e+04    1.50181e+03   -4.28775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82268e+03    1.43663e+05    7.38369e+05   -4.12653e+04   -5.34844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45411e+04   -4.42618e+06    8.56103e+05   -3.57008e+06   -3.29067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.03420e+02   -1.95904e+01    4.25702e-06

           Step           Time
       49315000    98630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19824e+03    2.48461e+04    1.71670e+04    1.68305e+03   -4.24392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92302e+03    1.43232e+05    7.37832e+05   -4.12126e+04   -5.34978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46550e+04   -4.42870e+06    8.56989e+05   -3.57171e+06   -3.29055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09999e+02   -2.02902e+02   -5.34564e+01    4.42521e-06

           Step           Time
       49320000    98640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26531e+03    2.47738e+04    1.71196e+04    1.57313e+03   -4.29773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91198e+03    1.44045e+05    7.41346e+05   -4.12503e+04   -5.35477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46985e+04   -4.42958e+06    8.57912e+05   -3.57167e+06   -3.29034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10333e+02   -2.03273e+02    2.26516e+01    4.36584e-06

           Step           Time
       49325000    98650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10002e+03    2.49189e+04    1.71719e+04    1.56564e+03   -4.40545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99732e+03    1.43605e+05    7.39617e+05   -4.12654e+04   -5.35052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47708e+04   -4.42745e+06    8.55730e+05   -3.57172e+06   -3.29010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09544e+02   -2.03421e+02    4.47481e+01    4.30591e-06

           Step           Time
       49330000    98660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23427e+03    2.50736e+04    1.72807e+04    1.56382e+03   -4.42862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82838e+03    1.43573e+05    7.35746e+05   -4.12354e+04   -5.34416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46328e+04   -4.42489e+06    8.54827e+05   -3.57006e+06   -3.28984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09217e+02   -2.03126e+02   -5.73449e+01    4.25757e-06

           Step           Time
       49335000    98670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.42763e+03    2.50685e+04    1.72445e+04    1.61719e+03   -4.33062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90794e+03    1.43433e+05    7.41896e+05   -4.13094e+04   -5.35461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46365e+04   -4.42902e+06    8.55934e+05   -3.57309e+06   -3.28964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09618e+02   -2.03855e+02    5.04225e+01    4.23947e-06

           Step           Time
       49340000    98680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.96908e+03    2.50130e+04    1.72795e+04    1.64573e+03   -4.37836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01864e+03    1.43955e+05    7.37697e+05   -4.12633e+04   -5.34646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46518e+04   -4.42487e+06    8.56842e+05   -3.56802e+06   -3.28944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09946e+02   -2.03401e+02    3.92947e+01    4.37117e-06

           Step           Time
       49345000    98690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24153e+03    2.53523e+04    1.73218e+04    1.48067e+03   -4.39871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00068e+03    1.43538e+05    7.40734e+05   -4.12311e+04   -5.35081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48007e+04   -4.42597e+06    8.57148e+05   -3.56882e+06   -3.28922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10057e+02   -2.03084e+02    4.88120e+01    4.31822e-06

           Step           Time
       49350000    98700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33435e+03    2.49025e+04    1.73999e+04    1.59669e+03   -4.45221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96148e+03    1.43471e+05    7.40283e+05   -4.12804e+04   -5.35332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44699e+04   -4.42964e+06    8.57974e+05   -3.57166e+06   -3.28904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10355e+02   -2.03570e+02    1.07949e+01    4.34934e-06

           Step           Time
       49355000    98710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98348e+03    2.50170e+04    1.72427e+04    1.60862e+03   -4.32261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.14339e+03    1.43566e+05    7.34983e+05   -4.12233e+04   -5.34602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43981e+04   -4.42763e+06    8.56780e+05   -3.57085e+06   -3.28887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09924e+02   -2.03007e+02   -6.37338e+01    4.35518e-06

           Step           Time
       49360000    98720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51921e+03    2.49753e+04    1.73157e+04    1.70384e+03   -4.36718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84457e+03    1.43577e+05    7.42348e+05   -4.11732e+04   -5.35283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45441e+04   -4.42654e+06    8.57363e+05   -3.56918e+06   -3.28863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10135e+02   -2.02514e+02   -2.22592e+00    4.24485e-06

           Step           Time
       49365000    98730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98210e+03    2.47567e+04    1.72692e+04    1.65468e+03   -4.35674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95045e+03    1.43828e+05    7.41230e+05   -4.12303e+04   -5.35416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48469e+04   -4.42923e+06    8.58604e+05   -3.57062e+06   -3.28846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10583e+02   -2.03076e+02    3.46850e+01    4.29650e-06

           Step           Time
       49370000    98740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11723e+03    2.49362e+04    1.69432e+04    1.51408e+03   -4.31318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.84728e+03    1.44264e+05    7.37832e+05   -4.11785e+04   -5.34563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46244e+04   -4.42404e+06    8.54638e+05   -3.56941e+06   -3.28828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09149e+02   -2.02566e+02   -4.38325e+01    4.26256e-06

           Step           Time
       49375000    98750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13735e+03    2.47650e+04    1.72672e+04    1.54494e+03   -4.37706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04731e+03    1.44007e+05    7.40933e+05   -4.12097e+04   -5.34866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46673e+04   -4.42388e+06    8.54721e+05   -3.56916e+06   -3.28806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09179e+02   -2.02873e+02    1.40355e+01    4.42862e-06

           Step           Time
       49380000    98760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15647e+03    2.48493e+04    1.70433e+04    1.50796e+03   -4.42868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95602e+03    1.44482e+05    7.40848e+05   -4.12703e+04   -5.35587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46800e+04   -4.43104e+06    8.58090e+05   -3.57295e+06   -3.28783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10397e+02   -2.03470e+02    1.40145e+01    4.26647e-06

           Step           Time
       49385000    98770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16283e+03    2.52231e+04    1.69972e+04    1.49625e+03   -4.41017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03389e+03    1.43979e+05    7.40082e+05   -4.12514e+04   -5.35186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47860e+04   -4.42776e+06    8.57184e+05   -3.57057e+06   -3.28762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10070e+02   -2.03284e+02    2.50776e+01    4.26368e-06

           Step           Time
       49390000    98780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18738e+03    2.52825e+04    1.72165e+04    1.62053e+03   -4.24423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88684e+03    1.43938e+05    7.40299e+05   -4.12047e+04   -5.34886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47384e+04   -4.42414e+06    8.56995e+05   -3.56715e+06   -3.28746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10001e+02   -2.02824e+02    1.30627e+01    4.36817e-06

           Step           Time
       49395000    98790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04033e+03    2.56338e+04    1.72997e+04    1.58186e+03   -4.35854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95504e+03    1.43634e+05    7.37762e+05   -4.11998e+04   -5.34527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44041e+04   -4.42351e+06    8.53930e+05   -3.56958e+06   -3.28717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08893e+02   -2.02776e+02   -2.09645e+00    4.33672e-06

           Step           Time
       49400000    98800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.27487e+03    2.50048e+04    1.71585e+04    1.65609e+03   -4.28550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01864e+03    1.44001e+05    7.38612e+05   -4.12381e+04   -5.34293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46256e+04   -4.42010e+06    8.53951e+05   -3.56615e+06   -3.28691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08900e+02   -2.03153e+02    5.26656e+01    4.39031e-06

           Step           Time
       49405000    98810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99735e+03    2.50221e+04    1.71221e+04    1.57052e+03   -4.45405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99770e+03    1.43713e+05    7.38488e+05   -4.12624e+04   -5.35177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44151e+04   -4.43016e+06    8.59316e+05   -3.57084e+06   -3.28686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10841e+02   -2.03392e+02   -3.29807e+00    4.32544e-06

           Step           Time
       49410000    98820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09289e+03    2.52807e+04    1.72030e+04    1.53782e+03   -4.36214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05381e+03    1.43591e+05    7.37389e+05   -4.11929e+04   -5.34695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43406e+04   -4.42601e+06    8.56532e+05   -3.56948e+06   -3.28660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09834e+02   -2.02708e+02   -3.63266e+01    4.39341e-06

           Step           Time
       49415000    98830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38915e+03    2.51075e+04    1.72509e+04    1.63573e+03   -4.33222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94846e+03    1.43519e+05    7.36560e+05   -4.11487e+04   -5.34479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45367e+04   -4.42432e+06    8.56838e+05   -3.56749e+06   -3.28640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09944e+02   -2.02273e+02   -6.25382e+01    4.25773e-06

           Step           Time
       49420000    98840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16142e+03    2.47342e+04    1.71751e+04    1.60556e+03   -4.24973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94702e+03    1.43908e+05    7.36070e+05   -4.12203e+04   -5.34281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45568e+04   -4.42313e+06    8.57507e+05   -3.56562e+06   -3.28627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10187e+02   -2.02977e+02   -4.92609e+00    4.21848e-06

           Step           Time
       49425000    98850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22605e+03    2.54602e+04    1.73922e+04    1.72056e+03   -4.44792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00176e+03    1.43969e+05    7.41225e+05   -4.12068e+04   -5.35054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43848e+04   -4.42482e+06    8.57526e+05   -3.56729e+06   -3.28596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10193e+02   -2.02845e+02    2.43556e+01    4.23128e-06

           Step           Time
       49430000    98860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20586e+03    2.50760e+04    1.72114e+04    1.56058e+03   -4.37269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96310e+03    1.43924e+05    7.38983e+05   -4.12062e+04   -5.34888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44757e+04   -4.42606e+06    8.56679e+05   -3.56938e+06   -3.28584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09887e+02   -2.02839e+02   -2.08815e+00    4.40380e-06

           Step           Time
       49435000    98870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12749e+03    2.50029e+04    1.73385e+04    1.46704e+03   -4.34236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00136e+03    1.44394e+05    7.39723e+05   -4.12089e+04   -5.35063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46415e+04   -4.42649e+06    8.58229e+05   -3.56826e+06   -3.28560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10448e+02   -2.02866e+02    7.93854e+00    4.18915e-06

           Step           Time
       49440000    98880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47785e+03    2.54943e+04    1.71372e+04    1.60340e+03   -4.43729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92984e+03    1.43683e+05    7.39288e+05   -4.12571e+04   -5.34864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45507e+04   -4.42517e+06    8.57685e+05   -3.56748e+06   -3.28530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10251e+02   -2.03340e+02    2.38987e+01    4.31349e-06

           Step           Time
       49445000    98890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00367e+03    2.52910e+04    1.70862e+04    1.52658e+03   -4.23484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90234e+03    1.44082e+05    7.41829e+05   -4.12007e+04   -5.35032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43966e+04   -4.42463e+06    8.54504e+05   -3.57013e+06   -3.28518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09100e+02   -2.02785e+02    3.37098e+01    4.22691e-06

           Step           Time
       49450000    98900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32165e+03    2.53591e+04    1.68358e+04    1.51302e+03   -4.18684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97209e+03    1.44050e+05    7.42295e+05   -4.12141e+04   -5.35283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44152e+04   -4.42646e+06    8.60448e+05   -3.56602e+06   -3.28501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11250e+02   -2.02916e+02    7.14999e+01    4.39829e-06

           Step           Time
       49455000    98910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00047e+03    2.52215e+04    1.70254e+04    1.59242e+03   -4.23817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02034e+03    1.44153e+05    7.40911e+05   -4.12041e+04   -5.35131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45284e+04   -4.42630e+06    8.55600e+05   -3.57069e+06   -3.28479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09497e+02   -2.02818e+02    2.54203e+01    4.29663e-06

           Step           Time
       49460000    98920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38363e+03    2.54956e+04    1.71226e+04    1.49040e+03   -4.32657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89626e+03    1.43492e+05    7.38914e+05   -4.12203e+04   -5.34594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46777e+04   -4.42301e+06    8.58704e+05   -3.56431e+06   -3.28463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10620e+02   -2.02977e+02   -5.56331e+00    4.32070e-06

           Step           Time
       49465000    98930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.34730e+03    2.49257e+04    1.72490e+04    1.55380e+03   -4.26008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89968e+03    1.44308e+05    7.40392e+05   -4.11967e+04   -5.35271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44712e+04   -4.42802e+06    8.57542e+05   -3.57048e+06   -3.28444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10199e+02   -2.02746e+02   -8.42639e+00    4.42590e-06

           Step           Time
       49470000    98940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16646e+03    2.52303e+04    1.70880e+04    1.63732e+03   -4.27494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85960e+03    1.44738e+05    7.44018e+05   -4.12298e+04   -5.35626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45123e+04   -4.42751e+06    8.56552e+05   -3.57096e+06   -3.28415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09841e+02   -2.03071e+02    3.47092e+01    4.24825e-06

           Step           Time
       49475000    98950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46963e+03    2.49068e+04    1.70930e+04    1.55159e+03   -4.25126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81297e+03    1.43540e+05    7.38823e+05   -4.11894e+04   -5.34845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45945e+04   -4.42610e+06    8.54202e+05   -3.57190e+06   -3.28401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08991e+02   -2.02673e+02   -5.04051e+01    4.30625e-06

Writing checkpoint, step 49475700 at Tue Apr  2 20:30:13 2024


           Step           Time
       49480000    98960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12982e+03    2.49268e+04    1.73511e+04    1.62659e+03   -4.32332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04152e+03    1.43902e+05    7.41636e+05   -4.12364e+04   -5.35070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45564e+04   -4.42509e+06    8.56768e+05   -3.56832e+06   -3.28381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09919e+02   -2.03136e+02    4.48522e+01    4.28580e-06

           Step           Time
       49485000    98970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23604e+03    2.56144e+04    1.71517e+04    1.44475e+03   -4.32293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94082e+03    1.43940e+05    7.39286e+05   -4.11471e+04   -5.34709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44307e+04   -4.42352e+06    8.56343e+05   -3.56718e+06   -3.28359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.02259e+02   -8.43283e+00    4.48418e-06

           Step           Time
       49490000    98980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01981e+03    2.45677e+04    1.72040e+04    1.48240e+03   -4.31680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13916e+03    1.44515e+05    7.43363e+05   -4.12747e+04   -5.35635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.42810e+04   -4.42937e+06    8.56818e+05   -3.57255e+06   -3.28343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09937e+02   -2.03513e+02    7.84347e+01    4.24465e-06

           Step           Time
       49495000    98990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14862e+03    2.45916e+04    1.73570e+04    1.52349e+03   -4.32046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97598e+03    1.44412e+05    7.38867e+05   -4.12024e+04   -5.34691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46797e+04   -4.42388e+06    8.55883e+05   -3.56799e+06   -3.28327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09599e+02   -2.02801e+02    1.54736e+00    4.29473e-06

           Step           Time
       49500000    99000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.98131e+03    2.48421e+04    1.73079e+04    1.50368e+03   -4.34241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94674e+03    1.44670e+05    7.38109e+05   -4.12776e+04   -5.34898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45088e+04   -4.42673e+06    8.53500e+05   -3.57323e+06   -3.28308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08737e+02   -2.03542e+02   -1.88815e+01    4.23096e-06

           Step           Time
       49505000    99010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.92756e+03    2.54031e+04    1.68478e+04    1.49893e+03   -4.26550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11118e+03    1.44402e+05    7.35729e+05   -4.11774e+04   -5.34224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46609e+04   -4.42210e+06    8.57617e+05   -3.56448e+06   -3.28288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10226e+02   -2.02555e+02   -3.53831e+00    4.34526e-06

           Step           Time
       49510000    99020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.90955e+03    2.49654e+04    1.73764e+04    1.49465e+03   -4.35953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95002e+03    1.44258e+05    7.38556e+05   -4.12783e+04   -5.35140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46852e+04   -4.42884e+06    8.57315e+05   -3.57153e+06   -3.28271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10117e+02   -2.03548e+02    3.39278e+00    4.24872e-06

           Step           Time
       49515000    99030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14034e+03    2.51103e+04    1.70833e+04    1.43833e+03   -4.40423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.85294e+03    1.44531e+05    7.38738e+05   -4.11909e+04   -5.35226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47125e+04   -4.42925e+06    8.54816e+05   -3.57444e+06   -3.28243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09213e+02   -2.02688e+02   -3.71676e+01    4.39400e-06

           Step           Time
       49520000    99040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99593e+03    2.53909e+04    1.72462e+04    1.60913e+03   -4.28485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99142e+03    1.43637e+05    7.36374e+05   -4.11898e+04   -5.34733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45786e+04   -4.42698e+06    8.57065e+05   -3.56992e+06   -3.28228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10027e+02   -2.02677e+02   -4.59139e+01    4.24765e-06

           Step           Time
       49525000    99050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05392e+03    2.50759e+04    1.72823e+04    1.58329e+03   -4.26229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93709e+03    1.44063e+05    7.45425e+05   -4.12711e+04   -5.35777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45626e+04   -4.42832e+06    8.56461e+05   -3.57186e+06   -3.28207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09808e+02   -2.03477e+02    1.03270e+02    4.30522e-06

           Step           Time
       49530000    99060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13002e+03    2.50806e+04    1.72728e+04    1.58075e+03   -4.34912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98621e+03    1.43969e+05    7.38520e+05   -4.12416e+04   -5.34827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43884e+04   -4.42593e+06    8.58023e+05   -3.56791e+06   -3.28189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10373e+02   -2.03187e+02    1.09915e+01    4.52499e-06

           Step           Time
       49535000    99070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16171e+03    2.52129e+04    1.70453e+04    1.64929e+03   -4.31048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06255e+03    1.43868e+05    7.38366e+05   -4.12165e+04   -5.34999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43815e+04   -4.42777e+06    8.58510e+05   -3.56926e+06   -3.28163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10549e+02   -2.02941e+02   -1.84186e+01    4.30801e-06

           Step           Time
       49540000    99080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26875e+03    2.54835e+04    1.72709e+04    1.61302e+03   -4.27925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00497e+03    1.43928e+05    7.40746e+05   -4.12357e+04   -5.35492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45634e+04   -4.42955e+06    8.56044e+05   -3.57351e+06   -3.28142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09657e+02   -2.03129e+02    1.29161e+00    4.34698e-06

           Step           Time
       49545000    99090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.22711e+03    2.48960e+04    1.71858e+04    1.47844e+03   -4.12546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92898e+03    1.43958e+05    7.42786e+05   -4.12026e+04   -5.35368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48889e+04   -4.42666e+06    8.54422e+05   -3.57224e+06   -3.28117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09071e+02   -2.02803e+02    2.24781e+01    4.26975e-06

           Step           Time
       49550000    99100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51669e+03    2.53801e+04    1.72548e+04    1.54271e+03   -4.34813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93548e+03    1.44144e+05    7.36969e+05   -4.12736e+04   -5.34854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45344e+04   -4.42689e+06    8.57266e+05   -3.56962e+06   -3.28099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10099e+02   -2.03502e+02   -2.95552e+01    4.31063e-06

           Step           Time
       49555000    99110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11038e+03    2.55386e+04    1.69893e+04    1.41694e+03   -4.26625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88300e+03    1.44108e+05    7.37114e+05   -4.11694e+04   -5.34692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45146e+04   -4.42568e+06    8.55093e+05   -3.57059e+06   -3.28077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09313e+02   -2.02478e+02   -6.71282e+01    4.31364e-06

           Step           Time
       49560000    99120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00119e+03    2.48876e+04    1.71825e+04    1.56366e+03   -4.35586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93029e+03    1.44022e+05    7.35597e+05   -4.11906e+04   -5.34568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44640e+04   -4.42657e+06    8.58629e+05   -3.56795e+06   -3.28070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10592e+02   -2.02685e+02   -8.82091e+01    4.30730e-06

           Step           Time
       49565000    99130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.46378e+03    2.47811e+04    1.76207e+04    1.62817e+03   -4.35911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97839e+03    1.44277e+05    7.41750e+05   -4.12131e+04   -5.35208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46534e+04   -4.42550e+06    8.55183e+05   -3.57032e+06   -3.28042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09346e+02   -2.02907e+02    3.84104e+01    4.34507e-06

           Step           Time
       49570000    99140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00634e+03    2.53223e+04    1.71347e+04    1.53858e+03   -4.27684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91501e+03    1.43779e+05    7.38453e+05   -4.12557e+04   -5.34630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43596e+04   -4.42433e+06    8.57576e+05   -3.56675e+06   -3.28026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10212e+02   -2.03326e+02   -4.89049e+00    4.45525e-06

           Step           Time
       49575000    99150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24204e+03    2.51041e+04    1.70662e+04    1.49704e+03   -4.25710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86553e+03    1.43679e+05    7.38253e+05   -4.12421e+04   -5.34975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45187e+04   -4.42802e+06    8.54857e+05   -3.57316e+06   -3.28002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09228e+02   -2.03192e+02   -8.13895e+00    4.30456e-06

           Step           Time
       49580000    99160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29882e+03    2.47378e+04    1.70400e+04    1.51150e+03   -4.30304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00699e+03    1.44590e+05    7.40547e+05   -4.12394e+04   -5.35122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48832e+04   -4.42615e+06    8.54431e+05   -3.57172e+06   -3.27977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09074e+02   -2.03165e+02    2.42671e+01    4.38956e-06

           Step           Time
       49585000    99170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01570e+03    2.49244e+04    1.71352e+04    1.45786e+03   -4.37536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90291e+03    1.44567e+05    7.39962e+05   -4.12700e+04   -5.35166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46499e+04   -4.42769e+06    8.54355e+05   -3.57333e+06   -3.27965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09046e+02   -2.03466e+02    3.81555e+01    4.29599e-06

           Step           Time
       49590000    99180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09527e+03    2.52534e+04    1.71466e+04    1.50346e+03   -4.24752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.05554e+03    1.43762e+05    7.40347e+05   -4.11474e+04   -5.34759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47200e+04   -4.42310e+06    8.56060e+05   -3.56704e+06   -3.27939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.02261e+02    1.29480e+01    4.30450e-06

           Step           Time
       49595000    99190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00639e+03    2.48527e+04    1.70874e+04    1.48105e+03   -4.27308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10971e+03    1.44353e+05    7.38590e+05   -4.11988e+04   -5.35128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47781e+04   -4.42849e+06    8.56662e+05   -3.57183e+06   -3.27927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.02766e+02   -2.65840e+00    4.43905e-06

           Step           Time
       49600000    99200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24343e+03    2.53617e+04    1.70855e+04    1.55378e+03   -4.24257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86503e+03    1.44595e+05    7.42860e+05   -4.12060e+04   -5.35444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45840e+04   -4.42674e+06    8.57096e+05   -3.56964e+06   -3.27897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10038e+02   -2.02837e+02    2.42571e+01    4.31687e-06

           Step           Time
       49605000    99210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17860e+03    2.54992e+04    1.71784e+04    1.57478e+03   -4.35696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04225e+03    1.43848e+05    7.37178e+05   -4.12114e+04   -5.34397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44538e+04   -4.42258e+06    8.57663e+05   -3.56492e+06   -3.27883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10243e+02   -2.02890e+02   -4.34380e+00    4.41922e-06

           Step           Time
       49610000    99220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09001e+03    2.52747e+04    1.71572e+04    1.55537e+03   -4.29690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04174e+03    1.43958e+05    7.35375e+05   -4.11788e+04   -5.34338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46983e+04   -4.42371e+06    8.56662e+05   -3.56705e+06   -3.27862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09881e+02   -2.02570e+02   -5.45216e+01    4.40954e-06

           Step           Time
       49615000    99230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18913e+03    2.49980e+04    1.70843e+04    1.53002e+03   -4.17657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.19651e+03    1.44174e+05    7.41760e+05   -4.11311e+04   -5.34985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48723e+04   -4.42335e+06    8.58377e+05   -3.56497e+06   -3.27839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10501e+02   -2.02101e+02    7.25744e+01    4.27258e-06

           Step           Time
       49620000    99240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24053e+03    2.47468e+04    1.70340e+04    1.63345e+03   -4.26339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10726e+03    1.44306e+05    7.40518e+05   -4.12225e+04   -5.35285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47871e+04   -4.42796e+06    8.56831e+05   -3.57113e+06   -3.27818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09942e+02   -2.02999e+02    2.39406e+01    4.31242e-06

           Step           Time
       49625000    99250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06820e+03    2.52497e+04    1.70991e+04    1.64272e+03   -4.24089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96799e+03    1.44167e+05    7.39885e+05   -4.12441e+04   -5.34902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43943e+04   -4.42503e+06    8.55605e+05   -3.56943e+06   -3.27799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09499e+02   -2.03211e+02    3.38756e+01    4.28627e-06

           Step           Time
       49630000    99260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.00689e+03    2.52213e+04    1.71178e+04    1.60808e+03   -4.24946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94198e+03    1.43864e+05    7.40497e+05   -4.12820e+04   -5.35266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45297e+04   -4.42840e+06    8.56056e+05   -3.57234e+06   -3.27782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09662e+02   -2.03585e+02    4.54642e+01    4.20799e-06

           Step           Time
       49635000    99270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15501e+03    2.50213e+04    1.71427e+04    1.48563e+03   -4.34057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00033e+03    1.44409e+05    7.36611e+05   -4.11855e+04   -5.34575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45481e+04   -4.42491e+06    8.57996e+05   -3.56691e+06   -3.27763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10363e+02   -2.02635e+02   -6.89248e+01    4.32086e-06

           Step           Time
       49640000    99280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30895e+03    2.50594e+04    1.72123e+04    1.50907e+03   -4.29349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95375e+03    1.44113e+05    7.38641e+05   -4.12773e+04   -5.34927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47546e+04   -4.42629e+06    8.57304e+05   -3.56899e+06   -3.27745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10113e+02   -2.03539e+02   -2.34080e+01    4.47095e-06

           Step           Time
       49645000    99290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06488e+03    2.51444e+04    1.72814e+04    1.56219e+03   -4.34498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00913e+03    1.43886e+05    7.35302e+05   -4.12769e+04   -5.34703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45101e+04   -4.42789e+06    8.59982e+05   -3.56791e+06   -3.27732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11082e+02   -2.03535e+02   -3.90821e+01    4.37502e-06

           Step           Time
       49650000    99300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28356e+03    2.48031e+04    1.71225e+04    1.51580e+03   -4.29515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97781e+03    1.43928e+05    7.39723e+05   -4.11739e+04   -5.34695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45616e+04   -4.42351e+06    8.57354e+05   -3.56615e+06   -3.27702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10131e+02   -2.02521e+02    4.08464e+01    4.33469e-06

           Step           Time
       49655000    99310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30905e+03    2.53784e+04    1.70754e+04    1.48321e+03   -4.24285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.80330e+03    1.44130e+05    7.40463e+05   -4.12761e+04   -5.35330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45999e+04   -4.42858e+06    8.57511e+05   -3.57107e+06   -3.27686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10188e+02   -2.03527e+02    3.71251e+00    4.25128e-06

           Step           Time
       49660000    99320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10807e+03    2.48070e+04    1.71255e+04    1.52995e+03   -4.26260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97743e+03    1.44039e+05    7.38824e+05   -4.12469e+04   -5.35086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47903e+04   -4.42816e+06    8.57200e+05   -3.57096e+06   -3.27668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10076e+02   -2.03239e+02   -5.13153e-01    4.34431e-06

           Step           Time
       49665000    99330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51852e+03    2.49365e+04    1.71366e+04    1.53543e+03   -4.25771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.79050e+03    1.43844e+05    7.38961e+05   -4.12763e+04   -5.34938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44871e+04   -4.42670e+06    8.53014e+05   -3.57369e+06   -3.27636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08561e+02   -2.03529e+02   -3.08781e+01    4.39111e-06

           Step           Time
       49670000    99340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.45512e+03    2.50274e+04    1.72302e+04    1.54634e+03   -4.28185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01905e+03    1.43762e+05    7.38934e+05   -4.12145e+04   -5.34818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46058e+04   -4.42509e+06    8.55950e+05   -3.56914e+06   -3.27619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09623e+02   -2.02920e+02   -8.03496e+00    4.41232e-06

           Step           Time
       49675000    99350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24965e+03    2.52553e+04    1.70875e+04    1.58995e+03   -4.22212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89609e+03    1.43938e+05    7.40025e+05   -4.12091e+04   -5.34946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46230e+04   -4.42523e+06    8.56722e+05   -3.56851e+06   -3.27604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09903e+02   -2.02867e+02    8.99466e+00    4.38287e-06

           Step           Time
       49680000    99360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.19725e+03    2.50157e+04    1.70283e+04    1.53445e+03   -4.28110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00762e+03    1.44261e+05    7.40292e+05   -4.12478e+04   -5.35106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46023e+04   -4.42665e+06    8.59684e+05   -3.56697e+06   -3.27584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10974e+02   -2.03248e+02   -8.23701e+00    4.47891e-06

Writing checkpoint, step 49682200 at Tue Apr  2 20:45:13 2024


           Step           Time
       49685000    99370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28454e+03    2.50277e+04    1.70911e+04    1.47339e+03   -4.30307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00268e+03    1.44236e+05    7.41907e+05   -4.11903e+04   -5.35178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47585e+04   -4.42550e+06    8.56466e+05   -3.56903e+06   -3.27565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09810e+02   -2.02682e+02    1.59087e+01    4.18782e-06

           Step           Time
       49690000    99380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03953e+03    2.52757e+04    1.72153e+04    1.57993e+03   -4.34844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98524e+03    1.44237e+05    7.38638e+05   -4.12526e+04   -5.35061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46663e+04   -4.42757e+06    8.58957e+05   -3.56862e+06   -3.27546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10711e+02   -2.03295e+02   -6.37149e+00    4.13634e-06

           Step           Time
       49695000    99390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20676e+03    2.51108e+04    1.72657e+04    1.58947e+03   -4.35507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04277e+03    1.44226e+05    7.35148e+05   -4.12409e+04   -5.34694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46833e+04   -4.42726e+06    8.57166e+05   -3.57009e+06   -3.27524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10063e+02   -2.03180e+02   -7.66116e+01    4.35765e-06

           Step           Time
       49700000    99400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15020e+03    2.51074e+04    1.71924e+04    1.54227e+03   -4.49344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98389e+03    1.44232e+05    7.36304e+05   -4.12351e+04   -5.34569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46125e+04   -4.42529e+06    8.56060e+05   -3.56923e+06   -3.27504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09663e+02   -2.03123e+02   -4.35488e+01    4.40349e-06

           Step           Time
       49705000    99410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23958e+03    2.51603e+04    1.72466e+04    1.49179e+03   -4.31165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13533e+03    1.44645e+05    7.39034e+05   -4.12616e+04   -5.34639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48256e+04   -4.42219e+06    8.55012e+05   -3.56717e+06   -3.27481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09284e+02   -2.03384e+02    3.39463e+01    4.39068e-06

           Step           Time
       49710000    99420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33400e+03    2.54177e+04    1.71178e+04    1.52611e+03   -4.29848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88498e+03    1.43574e+05    7.36347e+05   -4.12048e+04   -5.34681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45439e+04   -4.42657e+06    8.57222e+05   -3.56935e+06   -3.27461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10083e+02   -2.02825e+02   -7.12539e+01    4.38400e-06

           Step           Time
       49715000    99430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25951e+03    2.52803e+04    1.70295e+04    1.63331e+03   -4.34260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.75541e+03    1.43935e+05    7.36999e+05   -4.12152e+04   -5.34816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44721e+04   -4.42735e+06    8.60201e+05   -3.56715e+06   -3.27439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11161e+02   -2.02928e+02   -7.89766e+01    4.30924e-06

           Step           Time
       49720000    99440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17006e+03    2.52957e+04    1.70649e+04    1.47112e+03   -4.28603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.86223e+03    1.43279e+05    7.39421e+05   -4.11560e+04   -5.35232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45651e+04   -4.42964e+06    8.56874e+05   -3.57276e+06   -3.27422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09958e+02   -2.02346e+02   -4.77005e+01    4.36635e-06

           Step           Time
       49725000    99450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.44542e+03    2.50143e+04    1.69302e+04    1.58596e+03   -4.26242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96909e+03    1.44071e+05    7.37050e+05   -4.12241e+04   -5.34340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46904e+04   -4.42213e+06    8.55190e+05   -3.56694e+06   -3.27400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09348e+02   -2.03014e+02   -6.66379e+00    4.40583e-06

           Step           Time
       49730000    99460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09944e+03    2.55427e+04    1.73103e+04    1.56988e+03   -4.34031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99122e+03    1.44142e+05    7.39979e+05   -4.12417e+04   -5.35105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46087e+04   -4.42639e+06    8.58143e+05   -3.56824e+06   -3.27377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10417e+02   -2.03188e+02    3.21146e+01    4.27297e-06

           Step           Time
       49735000    99470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.64607e+03    2.56626e+04    1.70144e+04    1.50610e+03   -4.41850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.77730e+03    1.43928e+05    7.34460e+05   -4.11823e+04   -5.33983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48348e+04   -4.42061e+06    8.56488e+05   -3.56412e+06   -3.27363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09818e+02   -2.02604e+02   -9.15124e+01    4.41364e-06

           Step           Time
       49740000    99480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26171e+03    2.55829e+04    1.70362e+04    1.53308e+03   -4.14810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92349e+03    1.43835e+05    7.37810e+05   -4.11970e+04   -5.34836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46565e+04   -4.42607e+06    8.56463e+05   -3.56961e+06   -3.27337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09809e+02   -2.02748e+02   -5.50585e+01    4.35373e-06

           Step           Time
       49745000    99490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.30495e+03    2.50036e+04    1.69279e+04    1.53810e+03   -4.29315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10281e+03    1.44192e+05    7.40421e+05   -4.12171e+04   -5.34998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46203e+04   -4.42538e+06    8.57348e+05   -3.56803e+06   -3.27318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10129e+02   -2.02946e+02    1.07011e+01    4.41003e-06

           Step           Time
       49750000    99500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.15335e+03    2.51605e+04    1.71986e+04    1.58223e+03   -4.41267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.10777e+03    1.44152e+05    7.41181e+05   -4.12535e+04   -5.34853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49248e+04   -4.42274e+06    8.57146e+05   -3.56559e+06   -3.27291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10056e+02   -2.03304e+02    9.00403e+01    4.37103e-06

           Step           Time
       49755000    99510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.32874e+03    2.51915e+04    1.70002e+04    1.53561e+03   -4.37012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88304e+03    1.44737e+05    7.39777e+05   -4.12147e+04   -5.34985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44921e+04   -4.42549e+06    8.59575e+05   -3.56591e+06   -3.27279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10935e+02   -2.02923e+02    2.74774e+00    4.54890e-06

           Step           Time
       49760000    99520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.06992e+03    2.53551e+04    1.70637e+04    1.49994e+03   -4.35176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92953e+03    1.43631e+05    7.46491e+05   -4.12477e+04   -5.35737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45910e+04   -4.42734e+06    8.58647e+05   -3.56869e+06   -3.27258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10599e+02   -2.03247e+02    9.24631e+01    4.36523e-06

           Step           Time
       49765000    99530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.41307e+03    2.47131e+04    1.72181e+04    1.64344e+03   -4.23157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87545e+03    1.44026e+05    7.36500e+05   -4.11683e+04   -5.34241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47714e+04   -4.42165e+06    8.53358e+05   -3.56829e+06   -3.27234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08686e+02   -2.02466e+02   -5.36372e+01    4.29561e-06

           Step           Time
       49770000    99540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09247e+03    2.55127e+04    1.71485e+04    1.49390e+03   -4.33498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.00667e+03    1.44272e+05    7.38368e+05   -4.12516e+04   -5.34661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45662e+04   -4.42374e+06    8.58304e+05   -3.56543e+06   -3.27215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10475e+02   -2.03285e+02    3.45334e+01    4.42779e-06

           Step           Time
       49775000    99550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29458e+03    2.52524e+04    1.70051e+04    1.57522e+03   -4.25770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03144e+03    1.44557e+05    7.40363e+05   -4.11986e+04   -5.34907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47840e+04   -4.42366e+06    8.56103e+05   -3.56756e+06   -3.27191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09679e+02   -2.02764e+02    3.81528e+01    4.38501e-06

           Step           Time
       49780000    99560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21010e+03    2.47891e+04    1.71335e+04    1.50842e+03   -4.36904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90676e+03    1.44712e+05    7.35639e+05   -4.12158e+04   -5.34889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47021e+04   -4.42887e+06    8.55474e+05   -3.57340e+06   -3.27172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09451e+02   -2.02933e+02   -7.87222e+01    4.32777e-06

           Step           Time
       49785000    99570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29409e+03    2.49589e+04    1.70566e+04    1.51241e+03   -4.25833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04783e+03    1.44285e+05    7.39178e+05   -4.11777e+04   -5.34889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46586e+04   -4.42533e+06    8.59694e+05   -3.56564e+06   -3.27161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10978e+02   -2.02559e+02   -2.13583e+00    4.40757e-06

           Step           Time
       49790000    99580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29412e+03    2.48686e+04    1.71821e+04    1.58518e+03   -4.37540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01842e+03    1.43880e+05    7.32845e+05   -4.12260e+04   -5.34169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45121e+04   -4.42511e+06    8.54600e+05   -3.57051e+06   -3.27140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09135e+02   -2.03033e+02   -1.02296e+02    4.28402e-06

           Step           Time
       49795000    99590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03295e+03    2.50566e+04    1.70350e+04    1.61844e+03   -4.37820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99237e+03    1.44056e+05    7.35712e+05   -4.11785e+04   -5.34384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46116e+04   -4.42428e+06    8.57385e+05   -3.56689e+06   -3.27115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10142e+02   -2.02567e+02   -3.88875e+01    4.33466e-06

           Step           Time
       49800000    99600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24777e+03    2.52924e+04    1.71852e+04    1.59559e+03   -4.32404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91493e+03    1.44749e+05    7.40675e+05   -4.12066e+04   -5.34973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45009e+04   -4.42410e+06    8.59034e+05   -3.56506e+06   -3.27099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10739e+02   -2.02843e+02    3.32626e+01    4.17279e-06

           Step           Time
       49805000    99610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39277e+03    2.50152e+04    1.71875e+04    1.64064e+03   -4.23394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92885e+03    1.45160e+05    7.41197e+05   -4.12422e+04   -5.34944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46645e+04   -4.42273e+06    8.56014e+05   -3.56671e+06   -3.27073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09647e+02   -2.03193e+02    4.84322e+01    4.40847e-06

           Step           Time
       49810000    99620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26318e+03    2.54652e+04    1.71649e+04    1.54097e+03   -4.27006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91852e+03    1.44472e+05    7.35366e+05   -4.11781e+04   -5.34305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46918e+04   -4.42261e+06    8.57559e+05   -3.56505e+06   -3.27055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10205e+02   -2.02562e+02   -3.78537e+01    4.36885e-06

           Step           Time
       49815000    99630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.51718e+03    2.51849e+04    1.69677e+04    1.48630e+03   -4.23463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92358e+03    1.43750e+05    7.40299e+05   -4.12561e+04   -5.34868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45865e+04   -4.42445e+06    8.58358e+05   -3.56609e+06   -3.27039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10494e+02   -2.03330e+02    1.19574e+01    4.40307e-06

           Step           Time
       49820000    99640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.09887e+03    2.52725e+04    1.69820e+04    1.40421e+03   -4.29452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03784e+03    1.43836e+05    7.41538e+05   -4.12587e+04   -5.35472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45030e+04   -4.42960e+06    8.54182e+05   -3.57542e+06   -3.27010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08984e+02   -2.03356e+02    4.69527e+01    4.29769e-06

           Step           Time
       49825000    99650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31896e+03    2.52160e+04    1.71252e+04    1.62839e+03   -4.28892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94510e+03    1.44579e+05    7.30857e+05   -4.11457e+04   -5.33662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44742e+04   -4.42091e+06    8.56309e+05   -3.56461e+06   -3.26997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09753e+02   -2.02244e+02   -1.15048e+02    4.39802e-06

           Step           Time
       49830000    99660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26095e+03    2.52842e+04    1.72159e+04    1.65352e+03   -4.32361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82640e+03    1.44507e+05    7.38875e+05   -4.11916e+04   -5.34586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45286e+04   -4.42223e+06    8.56506e+05   -3.56572e+06   -3.26971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09825e+02   -2.02696e+02    1.11550e+01    4.36741e-06

           Step           Time
       49835000    99670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.23860e+03    2.53561e+04    1.72699e+04    1.60606e+03   -4.24166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91325e+03    1.44171e+05    7.36282e+05   -4.11669e+04   -5.34392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47741e+04   -4.42272e+06    8.57607e+05   -3.56511e+06   -3.26957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10223e+02   -2.02453e+02   -7.81957e+01    4.40248e-06

           Step           Time
       49840000    99680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39490e+03    2.50290e+04    1.73350e+04    1.50475e+03   -4.41996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88392e+03    1.44059e+05    7.40010e+05   -4.12919e+04   -5.34873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46517e+04   -4.42458e+06    8.55460e+05   -3.56912e+06   -3.26934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09446e+02   -2.03682e+02    4.63542e+01    4.45268e-06

           Step           Time
       49845000    99690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01619e+03    2.47979e+04    1.71949e+04    1.56382e+03   -4.20194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99564e+03    1.44315e+05    7.39788e+05   -4.12088e+04   -5.34935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46417e+04   -4.42545e+06    8.54449e+05   -3.57100e+06   -3.26918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09080e+02   -2.02864e+02   -7.14595e+00    4.28337e-06

           Step           Time
       49850000    99700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47602e+03    2.50817e+04    1.72400e+04    1.60152e+03   -4.23519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.83296e+03    1.44100e+05    7.39622e+05   -4.13169e+04   -5.35135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46725e+04   -4.42728e+06    8.59143e+05   -3.56813e+06   -3.26896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10778e+02   -2.03929e+02    3.81760e+00    4.38878e-06

           Step           Time
       49855000    99710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01296e+03    2.51259e+04    1.71984e+04    1.49625e+03   -4.28382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.11595e+03    1.44271e+05    7.41184e+05   -4.12455e+04   -5.35375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45464e+04   -4.42833e+06    8.57485e+05   -3.57084e+06   -3.26875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10179e+02   -2.03226e+02    6.46194e+01    4.40686e-06

           Step           Time
       49860000    99720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.21103e+03    2.53713e+04    1.70966e+04    1.57872e+03   -4.24353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97318e+03    1.43066e+05    7.35843e+05   -4.12871e+04   -5.34634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45751e+04   -4.42716e+06    8.56342e+05   -3.57082e+06   -3.26857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09765e+02   -2.03635e+02   -2.44394e+01    4.31623e-06

           Step           Time
       49865000    99730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.79968e+03    2.51523e+04    1.71763e+04    1.58305e+03   -4.23877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.98378e+03    1.44014e+05    7.38495e+05   -4.12298e+04   -5.34985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44286e+04   -4.42769e+06    8.57724e+05   -3.56997e+06   -3.26840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10265e+02   -2.03070e+02    6.70903e+00    4.39488e-06

           Step           Time
       49870000    99740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.24701e+03    2.53110e+04    1.70512e+04    1.48588e+03   -4.20357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95656e+03    1.43757e+05    7.37148e+05   -4.12344e+04   -5.34903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43133e+04   -4.42820e+06    8.55770e+05   -3.57243e+06   -3.26818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09558e+02   -2.03117e+02   -3.99138e+01    4.36431e-06

           Step           Time
       49875000    99750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05159e+03    2.52035e+04    1.72958e+04    1.52701e+03   -4.41026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93553e+03    1.43762e+05    7.38325e+05   -4.12269e+04   -5.34949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45277e+04   -4.42750e+06    8.56025e+05   -3.57148e+06   -3.26796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09650e+02   -2.03042e+02   -2.86592e+01    4.41445e-06

           Step           Time
       49880000    99760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.16403e+03    2.51224e+04    1.72772e+04    1.57638e+03   -4.37693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91462e+03    1.43708e+05    7.41980e+05   -4.11990e+04   -5.35184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45943e+04   -4.42608e+06    8.54517e+05   -3.57156e+06   -3.26773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09105e+02   -2.02768e+02    3.18963e+01    4.52529e-06

           Step           Time
       49885000    99770.00000

Writing checkpoint, step 49885000 at Tue Apr  2 21:00:14 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.07362e+03    2.50995e+04    1.71653e+04    1.55079e+03   -4.37568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.18737e+03    1.44257e+05    7.41700e+05   -4.12306e+04   -5.35176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44879e+04   -4.42585e+06    8.57041e+05   -3.56881e+06   -3.26755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10018e+02   -2.03079e+02    7.64658e+01    4.49617e-06

           Step           Time
       49890000    99780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.56320e+03    2.50775e+04    1.71747e+04    1.61450e+03   -4.39927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.77175e+03    1.43945e+05    7.40811e+05   -4.11927e+04   -5.34850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46713e+04   -4.42347e+06    8.53076e+05   -3.57039e+06   -3.26728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08584e+02   -2.02706e+02    3.66417e+00    4.33652e-06

           Step           Time
       49895000    99790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.29145e+03    2.55611e+04    1.71571e+04    1.55437e+03   -4.41881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.92572e+03    1.43809e+05    7.37520e+05   -4.11604e+04   -5.34600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46866e+04   -4.42408e+06    8.56796e+05   -3.56728e+06   -3.26713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09929e+02   -2.02389e+02   -4.06861e+01    4.46995e-06

           Step           Time
       49900000    99800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40619e+03    2.59571e+04    1.71051e+04    1.54448e+03   -4.34395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96094e+03    1.43468e+05    7.39937e+05   -4.12051e+04   -5.34661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47414e+04   -4.42203e+06    8.57488e+05   -3.56455e+06   -3.26692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10180e+02   -2.02828e+02    3.11735e+01    4.29541e-06

           Step           Time
       49905000    99810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.33598e+03    2.52545e+04    1.72746e+04    1.62596e+03   -4.49057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95129e+03    1.44010e+05    7.42270e+05   -4.12741e+04   -5.34950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46803e+04   -4.42286e+06    8.57330e+05   -3.56553e+06   -3.26674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10123e+02   -2.03507e+02    8.33284e+01    4.43078e-06

           Step           Time
       49910000    99820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26763e+03    2.56914e+04    1.70220e+04    1.46970e+03   -4.37021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02965e+03    1.43483e+05    7.40610e+05   -4.12080e+04   -5.35009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45841e+04   -4.42551e+06    8.56144e+05   -3.56936e+06   -3.26655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09693e+02   -2.02857e+02    3.35240e+01    4.42293e-06

           Step           Time
       49915000    99830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01272e+03    2.51923e+04    1.70578e+04    1.49337e+03   -4.43442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89540e+03    1.44015e+05    7.39838e+05   -4.11844e+04   -5.35378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46896e+04   -4.43021e+06    8.58264e+05   -3.57194e+06   -3.26645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10461e+02   -2.02625e+02   -6.85898e-01    4.43409e-06

           Step           Time
       49920000    99840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.20683e+03    2.54612e+04    1.71416e+04    1.61590e+03   -4.33995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.94726e+03    1.43611e+05    7.37800e+05   -4.11857e+04   -5.34494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46142e+04   -4.42307e+06    8.58180e+05   -3.56489e+06   -3.26618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10430e+02   -2.02637e+02   -2.23196e+01    4.41399e-06

           Step           Time
       49925000    99850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12329e+03    2.48627e+04    1.70414e+04    1.51633e+03   -4.41071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.03039e+03    1.44014e+05    7.39119e+05   -4.13176e+04   -5.35424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47169e+04   -4.43154e+06    8.58652e+05   -3.57289e+06   -3.26600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10601e+02   -2.03935e+02    6.78171e+00    4.39883e-06

           Step           Time
       49930000    99860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.26759e+03    2.48785e+04    1.70935e+04    1.57971e+03   -4.30271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.13193e+03    1.43801e+05    7.42782e+05   -4.12606e+04   -5.35389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48909e+04   -4.42703e+06    8.55892e+05   -3.57113e+06   -3.26583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09602e+02   -2.03374e+02    8.13812e+01    4.37614e-06

           Step           Time
       49935000    99870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.25053e+03    2.50983e+04    1.73152e+04    1.58948e+03   -4.34240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99375e+03    1.44145e+05    7.37512e+05   -4.12388e+04   -5.34530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45568e+04   -4.42342e+06    8.60028e+05   -3.56340e+06   -3.26561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11098e+02   -2.03160e+02   -1.20459e+01    4.41339e-06

           Step           Time
       49940000    99880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40772e+03    2.51706e+04    1.70662e+04    1.61832e+03   -4.32458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01697e+03    1.44310e+05    7.41199e+05   -4.12628e+04   -5.34992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44293e+04   -4.42429e+06    8.57136e+05   -3.56715e+06   -3.26538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10052e+02   -2.03396e+02    6.40636e+01    4.41101e-06

           Step           Time
       49945000    99890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31057e+03    2.51768e+04    1.72884e+04    1.59981e+03   -4.34500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88853e+03    1.43753e+05    7.41177e+05   -4.12102e+04   -5.34875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48462e+04   -4.42327e+06    8.57082e+05   -3.56619e+06   -3.26518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10033e+02   -2.02878e+02    4.40778e+01    4.39249e-06

           Step           Time
       49950000    99900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.48402e+03    2.54162e+04    1.72994e+04    1.61554e+03   -4.36146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.88014e+03    1.43637e+05    7.37494e+05   -4.11837e+04   -5.34616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46356e+04   -4.42424e+06    8.57894e+05   -3.56635e+06   -3.26495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10327e+02   -2.02618e+02   -4.58245e+01    4.35481e-06

           Step           Time
       49955000    99910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.14868e+03    2.50687e+04    1.73332e+04    1.62909e+03   -4.35332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.17767e+03    1.43897e+05    7.41227e+05   -4.12077e+04   -5.35068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46544e+04   -4.42510e+06    8.55634e+05   -3.56947e+06   -3.26482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09509e+02   -2.02854e+02    5.05162e+01    4.33424e-06

           Step           Time
       49960000    99920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13274e+03    2.50678e+04    1.72301e+04    1.53248e+03   -4.33793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.87723e+03    1.44224e+05    7.38955e+05   -4.12251e+04   -5.35087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46203e+04   -4.42779e+06    8.56071e+05   -3.57172e+06   -3.26460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09667e+02   -2.03025e+02   -1.44657e+01    4.32953e-06

           Step           Time
       49965000    99930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40354e+03    2.52721e+04    1.73967e+04    1.60193e+03   -4.56744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.90088e+03    1.44207e+05    7.41607e+05   -4.12659e+04   -5.35232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45061e+04   -4.42626e+06    8.54243e+05   -3.57202e+06   -3.26436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09006e+02   -2.03427e+02    3.27599e+01    4.33266e-06

           Step           Time
       49970000    99940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.17209e+03    2.51790e+04    1.71599e+04    1.55502e+03   -4.38177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97901e+03    1.44526e+05    7.37348e+05   -4.12086e+04   -5.34521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.49081e+04   -4.42298e+06    8.60053e+05   -3.56292e+06   -3.26422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11108e+02   -2.02862e+02   -8.64900e+00    4.39497e-06

           Step           Time
       49975000    99950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.05038e+03    2.50384e+04    1.70888e+04    1.57033e+03   -4.32616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.06687e+03    1.44515e+05    7.35299e+05   -4.12156e+04   -5.34324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.43938e+04   -4.42376e+06    8.53012e+05   -3.57075e+06   -3.26397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08561e+02   -2.02932e+02   -2.67341e+01    4.45394e-06

           Step           Time
       49980000    99960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.11265e+03    2.56562e+04    1.72058e+04    1.58859e+03   -4.37208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96728e+03    1.43976e+05    7.37397e+05   -4.12215e+04   -5.34443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46972e+04   -4.42243e+06    8.56348e+05   -3.56608e+06   -3.26375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.02989e+02   -1.48097e+00    4.30143e-06

           Step           Time
       49985000    99970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.40435e+03    2.50995e+04    1.70915e+04    1.50100e+03   -4.26988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91163e+03    1.43345e+05    7.42475e+05   -4.12469e+04   -5.35132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.48156e+04   -4.42519e+06    8.56197e+05   -3.56899e+06   -3.26355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09713e+02   -2.03240e+02    5.55986e+01    4.35148e-06

           Step           Time
       49990000    99980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.28943e+03    2.50599e+04    1.71966e+04    1.51534e+03   -4.42347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.81881e+03    1.44232e+05    7.38602e+05   -4.12001e+04   -5.34604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46443e+04   -4.42330e+06    8.56827e+05   -3.56648e+06   -3.26341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09940e+02   -2.02778e+02   -2.26493e+01    4.25704e-06

           Step           Time
       49995000    99990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.43727e+03    2.52505e+04    1.72897e+04    1.55006e+03   -4.25201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.91541e+03    1.43796e+05    7.39557e+05   -4.12442e+04   -5.34852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45906e+04   -4.42463e+06    8.58456e+05   -3.56617e+06   -3.26318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10530e+02   -2.03213e+02   -2.51767e+00    4.35700e-06

           Step           Time
       50000000   100000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.03555e+03    2.53354e+04    1.72136e+04    1.51730e+03   -4.25013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.04936e+03    1.43408e+05    7.42138e+05   -4.12731e+04   -5.35391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45541e+04   -4.42818e+06    8.57343e+05   -3.57084e+06   -3.26295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10127e+02   -2.03497e+02    5.65839e+01    4.40638e-06

           Step           Time
       50005000   100010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.50253e+03    2.52344e+04    1.72694e+04    1.53764e+03   -4.41387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.95265e+03    1.44149e+05    7.42639e+05   -4.11804e+04   -5.35314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46649e+04   -4.42578e+06    8.57694e+05   -3.56809e+06   -3.26278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10254e+02   -2.02585e+02    3.22185e+01    4.28627e-06

           Step           Time
       50010000   100020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.31562e+03    2.50390e+04    1.71201e+04    1.62435e+03   -4.44321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.89028e+03    1.43925e+05    7.40608e+05   -4.11907e+04   -5.35279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45348e+04   -4.42837e+06    8.53393e+05   -3.57497e+06   -3.26251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.08698e+02   -2.02686e+02   -1.12074e+01    4.36075e-06

           Step           Time
       50015000   100030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.37002e+03    2.49257e+04    1.72610e+04    1.64001e+03   -4.39816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.02088e+03    1.43870e+05    7.41261e+05   -4.12726e+04   -5.35916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44087e+04   -4.43408e+06    8.55871e+05   -3.57821e+06   -3.26232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09595e+02   -2.03492e+02   -2.69774e+01    4.38924e-06

           Step           Time
       50020000   100040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.12750e+03    2.51902e+04    1.71508e+04    1.50938e+03   -4.30239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.82057e+03    1.43568e+05    7.39976e+05   -4.11525e+04   -5.34807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46716e+04   -4.42451e+06    8.58638e+05   -3.56587e+06   -3.26219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10596e+02   -2.02312e+02   -1.67641e+01    4.43268e-06

           Step           Time
       50025000   100050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.47006e+03    2.48694e+04    1.70873e+04    1.51012e+03   -4.21687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.99807e+03    1.43246e+05    7.43928e+05   -4.12559e+04   -5.35548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44730e+04   -4.42838e+06    8.58425e+05   -3.56995e+06   -3.26197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10519e+02   -2.03328e+02    6.07314e+01    4.30408e-06

           Step           Time
       50030000   100060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.36901e+03    2.47670e+04    1.71447e+04    1.54753e+03   -4.32558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.97286e+03    1.43664e+05    7.38188e+05   -4.12540e+04   -5.34956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.44736e+04   -4.42801e+06    8.57111e+05   -3.57090e+06   -3.26178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10043e+02   -2.03309e+02    5.81331e+00    4.40550e-06

           Step           Time
       50035000   100070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.13969e+03    2.53256e+04    1.71591e+04    1.56633e+03   -4.20479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.79672e+03    1.43416e+05    7.38680e+05   -4.12144e+04   -5.35097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.47663e+04   -4.42854e+06    8.55837e+05   -3.57270e+06   -3.26157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09582e+02   -2.02919e+02   -4.68425e+01    4.27899e-06

           Step           Time
       50040000   100080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.08326e+03    2.51998e+04    1.71582e+04    1.56009e+03   -4.42407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.01388e+03    1.43447e+05    7.38873e+05   -4.12421e+04   -5.35191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46563e+04   -4.42959e+06    8.56731e+05   -3.57286e+06   -3.26139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09906e+02   -2.03192e+02   -4.06648e+01    4.32053e-06

           Step           Time
       50045000   100090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.10770e+03    2.55194e+04    1.69463e+04    1.64815e+03   -4.23325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.93102e+03    1.44058e+05    7.41160e+05   -4.12409e+04   -5.35276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46467e+04   -4.42722e+06    8.56347e+05   -3.57087e+06   -3.26119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.09767e+02   -2.03180e+02    1.77823e+01    4.35491e-06

           Step           Time
       50050000   100100.00000

Writing checkpoint, step 50050000 at Tue Apr  2 21:12:12 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.38132e+03    2.54855e+04    1.71704e+04    1.50105e+03   -4.25538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    8.07451e+03    1.43368e+05    7.38783e+05   -4.12225e+04   -5.34661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.45085e+04   -4.42381e+06    8.59658e+05   -3.56415e+06   -3.26100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10965e+02   -2.02999e+02    1.84762e+01    4.38730e-06


	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 8511401 steps using 85115 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.18613e+03    2.51736e+04    1.71077e+04    1.55690e+03   -4.30939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    7.96041e+03    1.43998e+05    7.39043e+05   -4.12263e+04   -5.34904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    2.46334e+04   -4.42591e+06    8.56999e+05   -3.56891e+06   -3.43208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.10003e+02   -2.03037e+02   -1.02348e-01    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.68383e+01    1.68383e+01    1.19065e+01

   Total Virial (kJ/mol)
    2.85804e+05    2.47906e+02    1.50327e+02
    2.47368e+02    2.85812e+05   -1.91515e+01
    1.48562e+02   -2.11678e+01    2.85418e+05

   Pressure (bar)
   -1.60613e+00   -1.07480e+00   -1.18212e+00
   -1.06951e+00   -1.42723e+00   -1.13177e+00
   -1.16475e+00   -1.11192e+00    2.72631e+00

      T-Protein  T-non-Protein
    3.10061e+02    3.10000e+02


       P P   -   P M E   L O A D   B A L A N C I N G

 PP/PME load balancing changed the cut-off and PME settings:
           particle-particle                    PME
            rcoulomb  rlist            grid      spacing   1/beta
   initial  1.000 nm  1.001 nm     108 108 108   0.156 nm  0.320 nm
   final    1.053 nm  1.054 nm     100 100 100   0.168 nm  0.337 nm
 cost-ratio           1.17             0.79
 (note that these numbers concern only part of the total PP and PME load)


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check         2707516.037904    24367644.341     0.0
 NxN Ewald Elec. + LJ [F]         2897106821.763264 191209050236.375    98.1
 NxN Ewald Elec. + LJ [V&F]        29264049.078784  3131253251.430     1.6
 1,4 nonbonded interactions          249971.335969    22497420.237     0.0
 Shift-X                              28058.755555      168352.533     0.0
 Bonds                                49349.102998     2911597.077     0.0
 Propers                             211635.985865    48464640.763     0.0
 Impropers                            15771.626053     3280498.219     0.0
 Virial                              280622.889982     5051212.020     0.0
 Stop-CM                              28058.755555      280587.556     0.0
 Calc-Ekin                           561169.177274    15151567.786     0.0
 Lincs                                46753.125693     2805187.542     0.0
 Lincs-Mat                           235118.941224      940475.765     0.0
 Constraint-V                       2804319.378678    22434555.029     0.0
 Constraint-Vir                      275756.916885     6618166.005     0.0
 Settle                              903604.375764   291864213.372     0.1
 CMAP                                  6170.765725    10490301.732     0.0
 Urey-Bradley                        173028.270929    31664173.580     0.0
-----------------------------------------------------------------------------
 Total                                             194829294081.363   100.0
-----------------------------------------------------------------------------


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 1 MPI rank, each using 20 OpenMP threads

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Neighbor search        1   20      85115     815.033      58838.655   2.3
 Launch GPU ops.        1   20    8511401     866.911      62583.864   2.4
 Force                  1   20    8511401    3132.637     226150.591   8.7
 Wait PME GPU gather    1   20    8511401    3194.506     230617.022   8.9
 Reduce GPU PME F       1   20    8511401    1345.581      97139.852   3.8
 Wait GPU NB local                           3562.442     257178.957   9.9
 NB X/F buffer ops.     1   20   16937687    6408.407     462634.160  17.9
 Write traj.            1   20       1741      17.557       1267.445   0.0
 Update                 1   20    8511401    2497.808     180321.191   7.0
 Constraints            1   20    8511401    2454.549     177198.223   6.9
 Rest                                       11524.196     831952.003  32.2
-----------------------------------------------------------------------------
 Total                                      35819.628    2585881.963 100.0
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:   716392.552    35819.628     2000.0
                         9h56:59
                 (ns/day)    (hour/ns)
Performance:       41.060        0.585
Finished mdrun on rank 0 Tue Apr  2 21:12:12 2024

